[(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

C114H143N17O34 — CID 167633704

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;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
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]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.[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
InChIInChI=1S/C57H70N8O17.C38H44N2O9.C19H29N7O8/c1-6-43-50(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;1-25-19-29-20-32(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;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/h7-21,32,39-44,46-55H,6,22-31H2,1-5H3,(H,61,70);2-16,25,29-31,33-36,42H,17-24H2,1H3,(H,39,43);11-20,29H,5-7H2,1-4H3/b;;20-8+/t32-,39-,40-,41-,42+,43+,44-,46-,47+,48-,49+,50+,51+,52-,53+,54+,55-;25-,29-,30-,31+,33-,34+,35-,36+;11-,12+,13-,14-,15+,16+,17+,18+,19?/m000/s1
InChIKeyOEAUITMDCCGUMO-UGGOMWCXSA-N
MW2295.48 g/mol
LogP15.53
Rot. Bonds42

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;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

[(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 (PubChem CID 167633704) has the molecular formula C114H143N17O34 and a molecular weight of 2295.48 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;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.

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;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
PubChem CID167633704
Molecular FormulaC114H143N17O34
Molecular Weight2295.48 g/mol
Exact Mass2294.00
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;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
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]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.[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
InChIInChI=1S/C57H70N8O17.C38H44N2O9.C19H29N7O8/c1-6-43-50(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;1-25-19-29-20-32(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;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/h7-21,32,39-44,46-55H,6,22-31H2,1-5H3,(H,61,70);2-16,25,29-31,33-36,42H,17-24H2,1H3,(H,39,43);11-20,29H,5-7H2,1-4H3/b;;20-8+/t32-,39-,40-,41-,42+,43+,44-,46-,47+,48-,49+,50+,51+,52-,53+,54+,55-;25-,29-,30-,31+,33-,34+,35-,36+;11-,12+,13-,14-,15+,16+,17+,18+,19?/m000/s1
InChIKeyOEAUITMDCCGUMO-UGGOMWCXSA-N
XLogP15.53
TPSA671.49 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms165
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002295.48
LogP ≤ 515.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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;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 with MolForge

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Related Compounds

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;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?
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;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) 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;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.
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;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?
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;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 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]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.[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.
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;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?
The InChIKey is OEAUITMDCCGUMO-UGGOMWCXSA-N. The full InChI is InChI=1S/C57H70N8O17.C38H44N2O9.C19H29N7O8/c1-6-43-50(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;1-25-19-29-20-32(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;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/h7-21,32,39-44,46-55H,6,22-31H2,1-5H3,(H,61,70);2-16,25,29-31,33-36,42H,17-24H2,1H3,(H,39,43);11-20,29H,5-7H2,1-4H3/b;;20-8+/t32-,39-,40-,41-,42+,43+,44-,46-,47+,48-,49+,50+,51+,52-,53+,54+,55-;25-,29-,30-,31+,33-,34+,35-,36+;11-,12+,13-,14-,15+,16+,17+,18+,19?/m000/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;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?
[(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 has a molecular weight of 2295.48 g/mol, XLogP of 15.53, 42 rotatable bonds, 5 hydrogen bond donors, and 39 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;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 is sourced from PubChem (CID 167633704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).