[(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate

C294H383F3N58O85 — CID 167686947

IUPAC[(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate
SMILESCC[C@H]1O[C@@H](O[C@@H]2[C@H]3OC(=O)C[C@@H]3C[C@H](C)[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].C[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.C[C@H]1C[C@@H](NC(=O)[C@@H](OCc2ccccc2)[C@H](F)CN=[N+]=[N-])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.C[C@H]1C[C@H]2CC(=O)O[C@@H]2[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4C[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](OCc3ccccc3)[C@H](F)CN)C[C@@H]2N)O1.[H]/N=C(\C)OC1O[C@H](CC)[C@@H](O[C@H]2C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]1O.[N-]=[N+]=NC[C@@H](F)[C@H](OCc1ccccc1)C(=O)O.[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])C(O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C59H73FN12O16.C57H70N8O17.C48H63N9O14.C38H44N2O9.C35H60FN7O12.C27H32N10O6.C19H29N7O8.C11H12FN3O3/c1-34-24-43(66-55(78)52(41(60)27-65-70-62)81-31-36-16-8-3-9-17-36)48(75)54(88-57-50(77)53(45(30-73)86-57)85-44-25-39(26-64-69-61)47(74)49(76)46(44)68-71-63)51(34)87-56-42(67-58(79)82-32-37-18-10-4-11-19-37)23-22-40(84-56)29-72(28-35-14-6-2-7-15-35)59(80)83-33-38-20-12-5-13-21-38;1-6-43-50(78-44-25-40(27-60-63-58)49(74-33(3)66)51(75-34(4)67)46(44)62-64-59)53(76-35(5)68)55(79-43)82-52-47(32(2)24-39-26-45(69)80-48(39)52)81-54-42(61-56(70)72-30-37-18-12-8-13-19-37)23-22-41(77-54)29-65(28-36-16-10-7-11-17-36)57(71)73-31-38-20-14-9-15-21-38;1-27-19-33(49)39(60)44(71-46-41(62)43(36(24-58)69-46)68-35-20-31(21-52-55-50)38(59)40(61)37(35)54-56-51)42(27)70-45-34(53-47(63)65-25-29-13-7-3-8-14-29)18-17-32(67-45)23-57(22-28-11-5-2-6-12-28)48(64)66-26-30-15-9-4-10-16-30;1-25-19-29-20-32(41)48-35(29)33(42)34(25)49-36-31(39-37(43)45-23-27-13-7-3-8-14-27)18-17-30(47-36)22-40(21-26-11-5-2-6-12-26)38(44)46-24-28-15-9-4-10-16-28;36-18(12-39)29(50-14-15-4-2-1-3-5-15)33(49)43-21-9-20(41)30(54-34-19(40)7-6-17(11-38)51-34)32(26(21)46)55-35-28(48)31(23(13-44)53-35)52-22-8-16(10-37)25(45)27(47)24(22)42;28-34-31-20-12-11-19(42-26(20)43-25-22(33-36-30)13-21(32-35-29)23(38)24(25)39)15-37(14-17-7-3-1-4-8-17)27(40)41-16-18-9-5-2-6-10-18;1-5-12-17(15(29)19(34-12)30-8(2)20)33-13-6-11(7-23-25-21)16(31-9(3)27)18(32-10(4)28)14(13)24-26-22;12-9(6-14-15-13)10(11(16)17)18-7-8-4-2-1-3-5-8/h2-21,34,39-54,56-57,73-77H,22-33H2,1H3,(H,66,78)(H,67,79);7-21,32,39-44,46-55H,6,22-31H2,1-5H3,(H,61,70);2-16,27,31-46,58-62H,17-26,49H2,1H3,(H,53,63);2-16,25,29-31,33-36,42H,17-24H2,1H3,(H,39,43);1-5,16-32,34-35,44-48H,6-14,37-42H2,(H,43,49);1-10,19-26,38-39H,11-16H2;11-20,29H,5-7H2,1-4H3;1-5,9-10H,6-7H2,(H,16,17)/b;;;;;;20-8+;/t34-,39-,40-,41+,42+,43+,44-,45+,46-,47+,48-,49+,50+,51+,52-,53+,54+,56+,57-;32-,39-,40-,41-,42+,43+,44-,46-,47+,48-,49+,50+,51+,52-,53+,54+,55-;27-,31-,32-,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46-;25-,29-,30-,31+,33-,34+,35-,36+;16-,17-,18+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28+,29-,30+,31+,32+,34+,35-;19-,20+,21+,22-,23?,24+,25+,26+;11-,12+,13-,14-,15+,16+,17+,18+,19?;9-,10+/m00000001/s1
InChIKeyWIVXZUSNLIFUPB-RGYYVDNRSA-N
MW6146.61 g/mol
LogP27.34
Rot. Bonds122

About [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate

[(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate (PubChem CID 167686947) has the molecular formula C294H383F3N58O85 and a molecular weight of 6146.61 g/mol. Its IUPAC name is [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate
PubChem CID167686947
Molecular FormulaC294H383F3N58O85
Molecular Weight6146.61 g/mol
Exact Mass6142.74
IUPAC Name[(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate
SMILESCC[C@H]1O[C@@H](O[C@@H]2[C@H]3OC(=O)C[C@@H]3C[C@H](C)[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].C[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.C[C@H]1C[C@@H](NC(=O)[C@@H](OCc2ccccc2)[C@H](F)CN=[N+]=[N-])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.C[C@H]1C[C@H]2CC(=O)O[C@@H]2[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4C[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](OCc3ccccc3)[C@H](F)CN)C[C@@H]2N)O1.[H]/N=C(\C)OC1O[C@H](CC)[C@@H](O[C@H]2C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]1O.[N-]=[N+]=NC[C@@H](F)[C@H](OCc1ccccc1)C(=O)O.[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])C(O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C59H73FN12O16.C57H70N8O17.C48H63N9O14.C38H44N2O9.C35H60FN7O12.C27H32N10O6.C19H29N7O8.C11H12FN3O3/c1-34-24-43(66-55(78)52(41(60)27-65-70-62)81-31-36-16-8-3-9-17-36)48(75)54(88-57-50(77)53(45(30-73)86-57)85-44-25-39(26-64-69-61)47(74)49(76)46(44)68-71-63)51(34)87-56-42(67-58(79)82-32-37-18-10-4-11-19-37)23-22-40(84-56)29-72(28-35-14-6-2-7-15-35)59(80)83-33-38-20-12-5-13-21-38;1-6-43-50(78-44-25-40(27-60-63-58)49(74-33(3)66)51(75-34(4)67)46(44)62-64-59)53(76-35(5)68)55(79-43)82-52-47(32(2)24-39-26-45(69)80-48(39)52)81-54-42(61-56(70)72-30-37-18-12-8-13-19-37)23-22-41(77-54)29-65(28-36-16-10-7-11-17-36)57(71)73-31-38-20-14-9-15-21-38;1-27-19-33(49)39(60)44(71-46-41(62)43(36(24-58)69-46)68-35-20-31(21-52-55-50)38(59)40(61)37(35)54-56-51)42(27)70-45-34(53-47(63)65-25-29-13-7-3-8-14-29)18-17-32(67-45)23-57(22-28-11-5-2-6-12-28)48(64)66-26-30-15-9-4-10-16-30;1-25-19-29-20-32(41)48-35(29)33(42)34(25)49-36-31(39-37(43)45-23-27-13-7-3-8-14-27)18-17-30(47-36)22-40(21-26-11-5-2-6-12-26)38(44)46-24-28-15-9-4-10-16-28;36-18(12-39)29(50-14-15-4-2-1-3-5-15)33(49)43-21-9-20(41)30(54-34-19(40)7-6-17(11-38)51-34)32(26(21)46)55-35-28(48)31(23(13-44)53-35)52-22-8-16(10-37)25(45)27(47)24(22)42;28-34-31-20-12-11-19(42-26(20)43-25-22(33-36-30)13-21(32-35-29)23(38)24(25)39)15-37(14-17-7-3-1-4-8-17)27(40)41-16-18-9-5-2-6-10-18;1-5-12-17(15(29)19(34-12)30-8(2)20)33-13-6-11(7-23-25-21)16(31-9(3)27)18(32-10(4)28)14(13)24-26-22;12-9(6-14-15-13)10(11(16)17)18-7-8-4-2-1-3-5-8/h2-21,34,39-54,56-57,73-77H,22-33H2,1H3,(H,66,78)(H,67,79);7-21,32,39-44,46-55H,6,22-31H2,1-5H3,(H,61,70);2-16,27,31-46,58-62H,17-26,49H2,1H3,(H,53,63);2-16,25,29-31,33-36,42H,17-24H2,1H3,(H,39,43);1-5,16-32,34-35,44-48H,6-14,37-42H2,(H,43,49);1-10,19-26,38-39H,11-16H2;11-20,29H,5-7H2,1-4H3;1-5,9-10H,6-7H2,(H,16,17)/b;;;;;;20-8+;/t34-,39-,40-,41+,42+,43+,44-,45+,46-,47+,48-,49+,50+,51+,52-,53+,54+,56+,57-;32-,39-,40-,41-,42+,43+,44-,46-,47+,48-,49+,50+,51+,52-,53+,54+,55-;27-,31-,32-,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46-;25-,29-,30-,31+,33-,34+,35-,36+;16-,17-,18+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28+,29-,30+,31+,32+,34+,35-;19-,20+,21+,22-,23?,24+,25+,26+;11-,12+,13-,14-,15+,16+,17+,18+,19?;9-,10+/m00000001/s1
InChIKeyWIVXZUSNLIFUPB-RGYYVDNRSA-N
XLogP27.34
TPSA2081.76 Ų
H-Bond Donors34
H-Bond Acceptors105
Rotatable Bonds122
Heavy Atoms440
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006146.61
LogP ≤ 527.34
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 10105

Analyze [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate
CID 167633704
benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate
CID 164844061
sodium;[(2R,3R,6S)-2-[(1R,2S,3S,4R,6S)-3-acetyloxy-2-[(2S,3R,4R,5R)-3-acetyloxy-4-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-ethyloxolan-2-yl]oxy-4,6-diazidocyclohexyl]oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate;(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;benzyl N-benzyl-N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]methyl]carbamate;methanolate
CID 167609405
[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 167542613
[(1R,2R,3S,4S,6S)-2-acetyloxy-4-[(2R,3R,4R)-4-acetyloxy-2-ethyl-5-hydroxyoxolan-3-yl]oxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167708456
(1R,2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-amino-2-fluoroethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxycyclohexane-1,2-diol;benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 167663782
[(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 166506763
(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate
CID 167546565
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 168793344
benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173210
benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 166506760

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate?
The IUPAC name of [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate (CID 167686947) is [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate.
What is the SMILES notation for [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate?
The canonical SMILES for [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate is CC[C@H]1O[C@@H](O[C@@H]2[C@H]3OC(=O)C[C@@H]3C[C@H](C)[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].C[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.C[C@H]1C[C@@H](NC(=O)[C@@H](OCc2ccccc2)[C@H](F)CN=[N+]=[N-])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.C[C@H]1C[C@H]2CC(=O)O[C@@H]2[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1NC(=O)OCc1ccccc1.NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4C[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](OCc3ccccc3)[C@H](F)CN)C[C@@H]2N)O1.[H]/N=C(\C)OC1O[C@H](CC)[C@@H](O[C@H]2C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]1O.[N-]=[N+]=NC[C@@H](F)[C@H](OCc1ccccc1)C(=O)O.[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])C(O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].
What is the InChIKey of [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate?
The InChIKey is WIVXZUSNLIFUPB-RGYYVDNRSA-N. The full InChI is InChI=1S/C59H73FN12O16.C57H70N8O17.C48H63N9O14.C38H44N2O9.C35H60FN7O12.C27H32N10O6.C19H29N7O8.C11H12FN3O3/c1-34-24-43(66-55(78)52(41(60)27-65-70-62)81-31-36-16-8-3-9-17-36)48(75)54(88-57-50(77)53(45(30-73)86-57)85-44-25-39(26-64-69-61)47(74)49(76)46(44)68-71-63)51(34)87-56-42(67-58(79)82-32-37-18-10-4-11-19-37)23-22-40(84-56)29-72(28-35-14-6-2-7-15-35)59(80)83-33-38-20-12-5-13-21-38;1-6-43-50(78-44-25-40(27-60-63-58)49(74-33(3)66)51(75-34(4)67)46(44)62-64-59)53(76-35(5)68)55(79-43)82-52-47(32(2)24-39-26-45(69)80-48(39)52)81-54-42(61-56(70)72-30-37-18-12-8-13-19-37)23-22-41(77-54)29-65(28-36-16-10-7-11-17-36)57(71)73-31-38-20-14-9-15-21-38;1-27-19-33(49)39(60)44(71-46-41(62)43(36(24-58)69-46)68-35-20-31(21-52-55-50)38(59)40(61)37(35)54-56-51)42(27)70-45-34(53-47(63)65-25-29-13-7-3-8-14-29)18-17-32(67-45)23-57(22-28-11-5-2-6-12-28)48(64)66-26-30-15-9-4-10-16-30;1-25-19-29-20-32(41)48-35(29)33(42)34(25)49-36-31(39-37(43)45-23-27-13-7-3-8-14-27)18-17-30(47-36)22-40(21-26-11-5-2-6-12-26)38(44)46-24-28-15-9-4-10-16-28;36-18(12-39)29(50-14-15-4-2-1-3-5-15)33(49)43-21-9-20(41)30(54-34-19(40)7-6-17(11-38)51-34)32(26(21)46)55-35-28(48)31(23(13-44)53-35)52-22-8-16(10-37)25(45)27(47)24(22)42;28-34-31-20-12-11-19(42-26(20)43-25-22(33-36-30)13-21(32-35-29)23(38)24(25)39)15-37(14-17-7-3-1-4-8-17)27(40)41-16-18-9-5-2-6-10-18;1-5-12-17(15(29)19(34-12)30-8(2)20)33-13-6-11(7-23-25-21)16(31-9(3)27)18(32-10(4)28)14(13)24-26-22;12-9(6-14-15-13)10(11(16)17)18-7-8-4-2-1-3-5-8/h2-21,34,39-54,56-57,73-77H,22-33H2,1H3,(H,66,78)(H,67,79);7-21,32,39-44,46-55H,6,22-31H2,1-5H3,(H,61,70);2-16,27,31-46,58-62H,17-26,49H2,1H3,(H,53,63);2-16,25,29-31,33-36,42H,17-24H2,1H3,(H,39,43);1-5,16-32,34-35,44-48H,6-14,37-42H2,(H,43,49);1-10,19-26,38-39H,11-16H2;11-20,29H,5-7H2,1-4H3;1-5,9-10H,6-7H2,(H,16,17)/b;;;;;;20-8+;/t34-,39-,40-,41+,42+,43+,44-,45+,46-,47+,48-,49+,50+,51+,52-,53+,54+,56+,57-;32-,39-,40-,41-,42+,43+,44-,46-,47+,48-,49+,50+,51+,52-,53+,54+,55-;27-,31-,32-,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46-;25-,29-,30-,31+,33-,34+,35-,36+;16-,17-,18+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28+,29-,30+,31+,32+,34+,35-;19-,20+,21+,22-,23?,24+,25+,26+;11-,12+,13-,14-,15+,16+,17+,18+,19?;9-,10+/m00000001/s1.
What are the key properties of [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate?
[(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate has a molecular weight of 6146.61 g/mol, XLogP of 27.34, 122 rotatable bonds, 34 hydrogen bond donors, and 105 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,6S)-4-[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-2-ethyloxolan-3-yl]oxy-2-acetyloxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;[(1R,2R,3S,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-[(2R,3S,4R)-5-ethanimidoyloxy-2-ethyl-4-hydroxyoxolan-3-yl]oxycyclohexyl] acetate;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-amino-5-(aminomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-phenylmethoxybutanamide;(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoic acid;benzyl N-[[(2S,5R,6R)-6-[[(3aS,5S,6R,7S,7aS)-7-hydroxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl]oxy]-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-phenylmethoxybutanoyl]amino]-3-hydroxy-6-methylcyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate is sourced from PubChem (CID 167686947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).