[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate

C50H70N6O21 — CID 157452618

IUPAC[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate
SMILESCO[C@H]1OC(CO)[C@@H](OC2OC(OC=O)[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(OC=O)[C@@H](O[C@H]5OC(CO)[C@@H](C)[C@H](C)C5N=[N+]=[N-])[C@H](C)C4OCc4ccccc4)[C@H](O)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@@H]2O)[C@H](C)C1C
InChIInChI=1S/C50H70N6O21/c1-24-25(2)34(53-55-51)45(69-31(24)17-57)73-40-28(5)39(65-20-29-13-9-7-10-14-29)50(77-48(40)67-22-60)74-41-33(19-59)71-46(35(36(41)62)54-56-52)75-43-42(66-21-30-15-11-8-12-16-30)37(63)47(76-49(43)68-23-61)72-38-26(3)27(4)44(64-6)70-32(38)18-58/h7-16,22-28,31-50,57-59,62-63H,17-21H2,1-6H3/t24-,25-,26+,27?,28+,31?,32?,33?,34?,35?,36+,37-,38-,39?,40-,41+,42-,43-,44-,45+,46-,47?,48?,49?,50+/m0/s1
InChIKeyHMLQAWFPWVCQQS-FOGDGFGZSA-N
MW1091.13 g/mol
LogP2.47
Rot. Bonds24

About [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate

[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate (PubChem CID 157452618) has the molecular formula C50H70N6O21 and a molecular weight of 1091.13 g/mol. Its IUPAC name is [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate.

Molecular Properties

Compound Name[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate
PubChem CID157452618
Molecular FormulaC50H70N6O21
Molecular Weight1091.13 g/mol
Exact Mass1090.46
IUPAC Name[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate
SMILESCO[C@H]1OC(CO)[C@@H](OC2OC(OC=O)[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(OC=O)[C@@H](O[C@H]5OC(CO)[C@@H](C)[C@H](C)C5N=[N+]=[N-])[C@H](C)C4OCc4ccccc4)[C@H](O)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@@H]2O)[C@H](C)C1C
InChIInChI=1S/C50H70N6O21/c1-24-25(2)34(53-55-51)45(69-31(24)17-57)73-40-28(5)39(65-20-29-13-9-7-10-14-29)50(77-48(40)67-22-60)74-41-33(19-59)71-46(35(36(41)62)54-56-52)75-43-42(66-21-30-15-11-8-12-16-30)37(63)47(76-49(43)68-23-61)72-38-26(3)27(4)44(64-6)70-32(38)18-58/h7-16,22-28,31-50,57-59,62-63H,17-21H2,1-6H3/t24-,25-,26+,27?,28+,31?,32?,33?,34?,35?,36+,37-,38-,39?,40-,41+,42-,43-,44-,45+,46-,47?,48?,49?,50+/m0/s1
InChIKeyHMLQAWFPWVCQQS-FOGDGFGZSA-N
XLogP2.47
TPSA362.03 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.13
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate with MolForge

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Related Compounds

(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
CID 118462378
(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane
CID 159597259
(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[(3R,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-2-formyl-5-hydroxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 88571373
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,6R)-3-azido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-carboxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 156597168
(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-[(1S,2S,3S,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxane-3,4-diol
CID 10919664
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
[(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate
CID 173464404
[(3S,4R,6S)-3-[(2R,3S,5S)-6-acetyl-3-benzoyloxy-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl benzoate
CID 158781291
(2S,3R,4S,5S,6R)-5-azido-2-[(2R,3S,4R,5R,6R)-5-azido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4-diol
CID 11535111
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate?
The IUPAC name of [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate (CID 157452618) is [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate.
What is the SMILES notation for [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate?
The canonical SMILES for [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate is CO[C@H]1OC(CO)[C@@H](OC2OC(OC=O)[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(OC=O)[C@@H](O[C@H]5OC(CO)[C@@H](C)[C@H](C)C5N=[N+]=[N-])[C@H](C)C4OCc4ccccc4)[C@H](O)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@@H]2O)[C@H](C)C1C.
What is the InChIKey of [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate?
The InChIKey is HMLQAWFPWVCQQS-FOGDGFGZSA-N. The full InChI is InChI=1S/C50H70N6O21/c1-24-25(2)34(53-55-51)45(69-31(24)17-57)73-40-28(5)39(65-20-29-13-9-7-10-14-29)50(77-48(40)67-22-60)74-41-33(19-59)71-46(35(36(41)62)54-56-52)75-43-42(66-21-30-15-11-8-12-16-30)37(63)47(76-49(43)68-23-61)72-38-26(3)27(4)44(64-6)70-32(38)18-58/h7-16,22-28,31-50,57-59,62-63H,17-21H2,1-6H3/t24-,25-,26+,27?,28+,31?,32?,33?,34?,35?,36+,37-,38-,39?,40-,41+,42-,43-,44-,45+,46-,47?,48?,49?,50+/m0/s1.
What are the key properties of [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate?
[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate has a molecular weight of 1091.13 g/mol, XLogP of 2.47, 24 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[(3S,4S,5S)-2-formyloxy-5-hydroxy-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-4-methyl-5-phenylmethoxyoxan-2-yl] formate is sourced from PubChem (CID 157452618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).