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

C111H158N31NaO45 — CID 167609405

IUPACsodium;[(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
SMILESCC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].C[O-].NC[C@@H]1CC[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1.[N-]=[N+]=NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H](CN(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3O)O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C49H61N13O18.C38H49N13O14.C23H45N5O12.CH3O.Na/c1-7-35-41(79-47-38(57-61-53)43(73-28(5)66)42(72-27(4)65)37(77-47)21-54-58-50)45(74-29(6)67)48(76-35)80-44-39(71-26(3)64)33(55-59-51)20-34(56-60-52)40(44)78-46-36(70-25(2)63)19-18-32(75-46)23-62(22-30-14-10-8-11-15-30)49(68)69-24-31-16-12-9-13-17-31;39-47-43-14-25-29(55)30(56)27(46-50-42)36(61-25)64-33-26(17-52)62-37(31(33)57)65-34-28(54)22(44-48-40)13-23(45-49-41)32(34)63-35-24(53)12-11-21(60-35)16-51(15-19-7-3-1-4-8-19)38(58)59-18-20-9-5-2-6-10-20;24-4-7-1-2-10(30)21(35-7)38-18-9(27)3-8(26)14(31)20(18)40-23-17(34)19(12(6-29)37-23)39-22-13(28)16(33)15(32)11(5-25)36-22;1-2;/h8-17,32-48H,7,18-24H2,1-6H3;1-10,21-37,52-57H,11-18H2;7-23,29-34H,1-6,24-28H2;1H3;/q;;;-1;+1/t32-,33+,34-,35+,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-;21-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36+,37-;7-,8+,9-,10+,11-,12+,13+,14-,15+,16+,17+,18+,19+,20+,21+,22+,23-;;/m000../s1
InChIKeyKVFUMHXNRKCSIL-JNGRCNGCSA-N
MW2669.65 g/mol
LogP-1.58
Rot. Bonds50

About 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

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 (PubChem CID 167609405) has the molecular formula C111H158N31NaO45 and a molecular weight of 2669.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;[(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
PubChem CID167609405
Molecular FormulaC111H158N31NaO45
Molecular Weight2669.65 g/mol
Exact Mass2668.09
IUPAC Namesodium;[(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
SMILESCC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].C[O-].NC[C@@H]1CC[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1.[N-]=[N+]=NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H](CN(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3O)O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C49H61N13O18.C38H49N13O14.C23H45N5O12.CH3O.Na/c1-7-35-41(79-47-38(57-61-53)43(73-28(5)66)42(72-27(4)65)37(77-47)21-54-58-50)45(74-29(6)67)48(76-35)80-44-39(71-26(3)64)33(55-59-51)20-34(56-60-52)40(44)78-46-36(70-25(2)63)19-18-32(75-46)23-62(22-30-14-10-8-11-15-30)49(68)69-24-31-16-12-9-13-17-31;39-47-43-14-25-29(55)30(56)27(46-50-42)36(61-25)64-33-26(17-52)62-37(31(33)57)65-34-28(54)22(44-48-40)13-23(45-49-41)32(34)63-35-24(53)12-11-21(60-35)16-51(15-19-7-3-1-4-8-19)38(58)59-18-20-9-5-2-6-10-20;24-4-7-1-2-10(30)21(35-7)38-18-9(27)3-8(26)14(31)20(18)40-23-17(34)19(12(6-29)37-23)39-22-13(28)16(33)15(32)11(5-25)36-22;1-2;/h8-17,32-48H,7,18-24H2,1-6H3;1-10,21-37,52-57H,11-18H2;7-23,29-34H,1-6,24-28H2;1H3;/q;;;-1;+1/t32-,33+,34-,35+,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-;21-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36+,37-;7-,8+,9-,10+,11-,12+,13+,14-,15+,16+,17+,18+,19+,20+,21+,22+,23-;;/m000../s1
InChIKeyKVFUMHXNRKCSIL-JNGRCNGCSA-N
XLogP-1.58
TPSA1142.72 Ų
H-Bond Donors17
H-Bond Acceptors58
Rotatable Bonds50
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002669.65
LogP ≤ 5-1.58
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1058

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;(2S,3S,6R)-5-azido-2-(azidomethyl)-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diazido-2-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 161396462
[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxyoxan-3-yl] acetate
CID 150310039
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(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
(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,4R,5R)-4-[(2S,5R,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 90361295
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-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]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 164843890
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
[(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
[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate
CID 167614723
[(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
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate
CID 167542675
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].C[O-].NC[C@@H]1CC[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1.[N-]=[N+]=NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H](CN(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3O)O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of 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?
The InChIKey is KVFUMHXNRKCSIL-JNGRCNGCSA-N. The full InChI is InChI=1S/C49H61N13O18.C38H49N13O14.C23H45N5O12.CH3O.Na/c1-7-35-41(79-47-38(57-61-53)43(73-28(5)66)42(72-27(4)65)37(77-47)21-54-58-50)45(74-29(6)67)48(76-35)80-44-39(71-26(3)64)33(55-59-51)20-34(56-60-52)40(44)78-46-36(70-25(2)63)19-18-32(75-46)23-62(22-30-14-10-8-11-15-30)49(68)69-24-31-16-12-9-13-17-31;39-47-43-14-25-29(55)30(56)27(46-50-42)36(61-25)64-33-26(17-52)62-37(31(33)57)65-34-28(54)22(44-48-40)13-23(45-49-41)32(34)63-35-24(53)12-11-21(60-35)16-51(15-19-7-3-1-4-8-19)38(58)59-18-20-9-5-2-6-10-20;24-4-7-1-2-10(30)21(35-7)38-18-9(27)3-8(26)14(31)20(18)40-23-17(34)19(12(6-29)37-23)39-22-13(28)16(33)15(32)11(5-25)36-22;1-2;/h8-17,32-48H,7,18-24H2,1-6H3;1-10,21-37,52-57H,11-18H2;7-23,29-34H,1-6,24-28H2;1H3;/q;;;-1;+1/t32-,33+,34-,35+,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-;21-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36+,37-;7-,8+,9-,10+,11-,12+,13+,14-,15+,16+,17+,18+,19+,20+,21+,22+,23-;;/m000../s1.
What are the key properties of 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?
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 has a molecular weight of 2669.65 g/mol, XLogP of -1.58, 50 rotatable bonds, 17 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167609405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).