[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate

C350H378N20O110Si2 — CID 162108700

IUPAC[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate
SMILESCC(=O)OC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)O1.CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(C)=O)[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1.CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C2O[C@H]21.CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](O)[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C2O[C@H]21
InChIInChI=1S/C100H95N5O29.C100H95N5O28.C81H101N5O30Si.C69H87N5O23Si/c1-61(106)117-59-75-82-84(127-82)77(104-99(115)122-57-65-38-18-5-19-39-65)94(125-75)132-80-73(103-98(114)121-56-64-36-16-4-17-37-64)52-72(102-97(113)120-55-63-34-14-3-15-35-63)79(128-89(108)68-44-24-8-25-45-68)86(80)134-95-87(131-92(111)71-50-30-11-31-51-71)83(76(126-95)60-118-88(107)67-42-22-7-23-43-67)133-93-78(105-100(116)123-58-66-40-20-6-21-41-66)85(130-91(110)70-48-28-10-29-49-70)81(129-90(109)69-46-26-9-27-47-69)74(124-93)53-101-96(112)119-54-62-32-12-2-13-33-62;1-63(106)117-61-74-52-53-75(102-97(113)120-57-65-34-14-3-15-35-65)93(124-74)131-82-77(104-99(115)122-59-67-38-18-5-19-39-67)54-76(103-98(114)121-58-66-36-16-4-17-37-66)81(127-89(108)70-44-24-8-25-45-70)86(82)133-95-87(130-92(111)73-50-30-11-31-51-73)84(79(126-95)62-118-88(107)69-42-22-7-23-43-69)132-94-80(105-100(116)123-60-68-40-20-6-21-41-68)85(129-91(110)72-48-28-10-29-49-72)83(128-90(109)71-46-26-9-27-47-71)78(125-94)55-101-96(112)119-56-64-32-12-2-13-33-64;1-46(87)99-44-61-68(115-74-63(86-80(98)104-43-56-35-25-16-26-36-56)70(109-50(5)91)67(107-48(3)89)59(111-74)38-82-76(94)100-39-52-27-17-12-18-28-52)72(110-51(6)92)75(113-61)116-71-65(106-47(2)88)57(83-77(95)101-40-53-29-19-13-20-30-53)37-58(84-78(96)102-41-54-31-21-14-22-32-54)66(71)114-73-62(85-79(97)103-42-55-33-23-15-24-34-55)69(108-49(4)90)64(93)60(112-73)45-105-117(10,11)81(7,8)9;1-69(2,3)98(4,5)90-39-49-58-59(94-58)51(74-68(84)89-38-44-29-19-10-20-30-44)62(93-49)95-56-46(72-66(82)87-36-42-25-15-8-16-26-42)31-45(71-65(81)86-35-41-23-13-7-14-24-41)52(76)60(56)97-63-55(79)57(48(33-75)92-63)96-61-50(73-67(83)88-37-43-27-17-9-18-28-43)54(78)53(77)47(91-61)32-70-64(80)85-34-40-21-11-6-12-22-40/h2-51,72-87,93-95H,52-60H2,1H3,(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116);2-53,74-87,93-95H,54-62H2,1H3,(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116);12-36,57-75,93H,37-45H2,1-11H3,(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98);6-30,45-63,75-79H,31-39H2,1-5H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,84)/t72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82+,83-,84?,85-,86-,87-,93-,94-,95+;74-,75+,76+,77-,78-,79+,80+,81-,82+,83+,84+,85+,86+,87+,93+,94+,95-;57-,58+,59+,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+;45-,46+,47+,48-,49-,50-,51-,52+,53-,54-,55-,56-,57-,58+,59?,60-,61-,62-,63+/m1011/s1
InChIKeyZFVZGAJKYXGEST-RLTUACCISA-N
MW6681.08 g/mol
LogP37.11
Rot. Bonds128

About [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate

[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate (PubChem CID 162108700) has the molecular formula C350H378N20O110Si2 and a molecular weight of 6681.08 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate
PubChem CID162108700
Molecular FormulaC350H378N20O110Si2
Molecular Weight6681.08 g/mol
Exact Mass6676.41
IUPAC Name[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate
SMILESCC(=O)OC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)O1.CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(C)=O)[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1.CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C2O[C@H]21.CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](O)[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C2O[C@H]21
InChIInChI=1S/C100H95N5O29.C100H95N5O28.C81H101N5O30Si.C69H87N5O23Si/c1-61(106)117-59-75-82-84(127-82)77(104-99(115)122-57-65-38-18-5-19-39-65)94(125-75)132-80-73(103-98(114)121-56-64-36-16-4-17-37-64)52-72(102-97(113)120-55-63-34-14-3-15-35-63)79(128-89(108)68-44-24-8-25-45-68)86(80)134-95-87(131-92(111)71-50-30-11-31-51-71)83(76(126-95)60-118-88(107)67-42-22-7-23-43-67)133-93-78(105-100(116)123-58-66-40-20-6-21-41-66)85(130-91(110)70-48-28-10-29-49-70)81(129-90(109)69-46-26-9-27-47-69)74(124-93)53-101-96(112)119-54-62-32-12-2-13-33-62;1-63(106)117-61-74-52-53-75(102-97(113)120-57-65-34-14-3-15-35-65)93(124-74)131-82-77(104-99(115)122-59-67-38-18-5-19-39-67)54-76(103-98(114)121-58-66-36-16-4-17-37-66)81(127-89(108)70-44-24-8-25-45-70)86(82)133-95-87(130-92(111)73-50-30-11-31-51-73)84(79(126-95)62-118-88(107)69-42-22-7-23-43-69)132-94-80(105-100(116)123-60-68-40-20-6-21-41-68)85(129-91(110)72-48-28-10-29-49-72)83(128-90(109)71-46-26-9-27-47-71)78(125-94)55-101-96(112)119-56-64-32-12-2-13-33-64;1-46(87)99-44-61-68(115-74-63(86-80(98)104-43-56-35-25-16-26-36-56)70(109-50(5)91)67(107-48(3)89)59(111-74)38-82-76(94)100-39-52-27-17-12-18-28-52)72(110-51(6)92)75(113-61)116-71-65(106-47(2)88)57(83-77(95)101-40-53-29-19-13-20-30-53)37-58(84-78(96)102-41-54-31-21-14-22-32-54)66(71)114-73-62(85-79(97)103-42-55-33-23-15-24-34-55)69(108-49(4)90)64(93)60(112-73)45-105-117(10,11)81(7,8)9;1-69(2,3)98(4,5)90-39-49-58-59(94-58)51(74-68(84)89-38-44-29-19-10-20-30-44)62(93-49)95-56-46(72-66(82)87-36-42-25-15-8-16-26-42)31-45(71-65(81)86-35-41-23-13-7-14-24-41)52(76)60(56)97-63-55(79)57(48(33-75)92-63)96-61-50(73-67(83)88-37-43-27-17-9-18-28-43)54(78)53(77)47(91-61)32-70-64(80)85-34-40-21-11-6-12-22-40/h2-51,72-87,93-95H,52-60H2,1H3,(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116);2-53,74-87,93-95H,54-62H2,1H3,(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116);12-36,57-75,93H,37-45H2,1-11H3,(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98);6-30,45-63,75-79H,31-39H2,1-5H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,84)/t72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82+,83-,84?,85-,86-,87-,93-,94-,95+;74-,75+,76+,77-,78-,79+,80+,81-,82+,83+,84+,85+,86+,87+,93+,94+,95-;57-,58+,59+,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+;45-,46+,47+,48-,49-,50-,51-,52+,53-,54-,55-,56-,57-,58+,59?,60-,61-,62-,63+/m1011/s1
InChIKeyZFVZGAJKYXGEST-RLTUACCISA-N
XLogP37.11
TPSA1626.42 Ų
H-Bond Donors26
H-Bond Acceptors110
Rotatable Bonds128
Heavy Atoms482
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006681.08
LogP ≤ 537.11
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 10110

Analyze [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 73356504
benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 89090758
benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 70908316
benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
CID 25158690
benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate
CID 89090780
benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 70908319
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-3-benzoyloxy-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-2-methoxycarbonyloxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxyoxane-2-carboxylate
CID 54763055
[(2R,3S,4R,5R,6S)-4-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 11051383
[(3S,4R,6S)-3,4-diacetyloxy-6-[(1R,2S,4R)-3-acetyloxy-4-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 89191268
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate
CID 89090814
tert-butyl 3-[[(1R,2S,3R,4R,5S)-4-[(2R,3R,4S,6S)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamoyl]-3-hydroxyazetidine-1-carboxylate
CID 59859698

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate?
The IUPAC name of [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate (CID 162108700) is [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate.
What is the SMILES notation for [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate?
The canonical SMILES for [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate is CC(=O)OC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)O1.CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(C)=O)[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1.CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4NC(=O)OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C2O[C@H]21.CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CNC(=O)OCc5ccccc5)[C@@H](O)[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C2O[C@H]21.
What is the InChIKey of [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate?
The InChIKey is ZFVZGAJKYXGEST-RLTUACCISA-N. The full InChI is InChI=1S/C100H95N5O29.C100H95N5O28.C81H101N5O30Si.C69H87N5O23Si/c1-61(106)117-59-75-82-84(127-82)77(104-99(115)122-57-65-38-18-5-19-39-65)94(125-75)132-80-73(103-98(114)121-56-64-36-16-4-17-37-64)52-72(102-97(113)120-55-63-34-14-3-15-35-63)79(128-89(108)68-44-24-8-25-45-68)86(80)134-95-87(131-92(111)71-50-30-11-31-51-71)83(76(126-95)60-118-88(107)67-42-22-7-23-43-67)133-93-78(105-100(116)123-58-66-40-20-6-21-41-66)85(130-91(110)70-48-28-10-29-49-70)81(129-90(109)69-46-26-9-27-47-69)74(124-93)53-101-96(112)119-54-62-32-12-2-13-33-62;1-63(106)117-61-74-52-53-75(102-97(113)120-57-65-34-14-3-15-35-65)93(124-74)131-82-77(104-99(115)122-59-67-38-18-5-19-39-67)54-76(103-98(114)121-58-66-36-16-4-17-37-66)81(127-89(108)70-44-24-8-25-45-70)86(82)133-95-87(130-92(111)73-50-30-11-31-51-73)84(79(126-95)62-118-88(107)69-42-22-7-23-43-69)132-94-80(105-100(116)123-60-68-40-20-6-21-41-68)85(129-91(110)72-48-28-10-29-49-72)83(128-90(109)71-46-26-9-27-47-71)78(125-94)55-101-96(112)119-56-64-32-12-2-13-33-64;1-46(87)99-44-61-68(115-74-63(86-80(98)104-43-56-35-25-16-26-36-56)70(109-50(5)91)67(107-48(3)89)59(111-74)38-82-76(94)100-39-52-27-17-12-18-28-52)72(110-51(6)92)75(113-61)116-71-65(106-47(2)88)57(83-77(95)101-40-53-29-19-13-20-30-53)37-58(84-78(96)102-41-54-31-21-14-22-32-54)66(71)114-73-62(85-79(97)103-42-55-33-23-15-24-34-55)69(108-49(4)90)64(93)60(112-73)45-105-117(10,11)81(7,8)9;1-69(2,3)98(4,5)90-39-49-58-59(94-58)51(74-68(84)89-38-44-29-19-10-20-30-44)62(93-49)95-56-46(72-66(82)87-36-42-25-15-8-16-26-42)31-45(71-65(81)86-35-41-23-13-7-14-24-41)52(76)60(56)97-63-55(79)57(48(33-75)92-63)96-61-50(73-67(83)88-37-43-27-17-9-18-28-43)54(78)53(77)47(91-61)32-70-64(80)85-34-40-21-11-6-12-22-40/h2-51,72-87,93-95H,52-60H2,1H3,(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116);2-53,74-87,93-95H,54-62H2,1H3,(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116);12-36,57-75,93H,37-45H2,1-11H3,(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98);6-30,45-63,75-79H,31-39H2,1-5H3,(H,70,80)(H,71,81)(H,72,82)(H,73,83)(H,74,84)/t72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82+,83-,84?,85-,86-,87-,93-,94-,95+;74-,75+,76+,77-,78-,79+,80+,81-,82+,83+,84+,85+,86+,87+,93+,94+,95-;57-,58+,59+,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+;45-,46+,47+,48-,49-,50-,51-,52+,53-,54-,55-,56-,57-,58+,59?,60-,61-,62-,63+/m1011/s1.
What are the key properties of [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate?
[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate has a molecular weight of 6681.08 g/mol, XLogP of 37.11, 128 rotatable bonds, 26 hydrogen bond donors, and 110 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(2R,3R,6S)-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-2-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-5-[(1S,2R,3S,5R,6S)-2-[[(1R,2R,4S,5R)-2-(acetyloxymethyl)-5-(phenylmethoxycarbonylamino)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]-6-benzoyloxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-benzoyloxy-3-[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate;benzyl N-[(1R,2R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]carbamate is sourced from PubChem (CID 162108700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).