[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide

C39H52N4O13 — CID 159502625

About [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide

[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide (PubChem CID 159502625) has the molecular formula C39H52N4O13 and a molecular weight of 784.86 g/mol. Its IUPAC name is [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide.

Molecular Properties

• Compound Name: [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide
• PubChem CID: 159502625
• Molecular Formula: C39H52N4O13
• Molecular Weight: 784.86 g/mol
• Exact Mass: 784.35
• IUPAC Name: [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide
• SMILES: CC(=O)OCC1O[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](C)C1OC(C)=O.O=C=O
• InChI: InChI=1S/C38H52N4O11.CO2/c1-24-32(40-41-39)36(52-31(23-48-27(4)43)34(24)53-37-35(51-28(5)44)25(2)33(45)26(3)50-37)47-20-14-8-13-19-42(21-29-15-9-6-10-16-29)38(46)49-22-30-17-11-7-12-18-30;2-1-3/h6-7,9-12,15-18,24-26,31-37,45H,8,13-14,19-23H2,1-5H3;/t24-,25+,26?,31?,32?,33+,34+,35?,36+,37+;/m1./s1
• InChIKey: LZOUYZWHCUPVIK-JLFQPBSSSA-N
• XLogP: 5.09
• TPSA: 222.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.86
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide?

The IUPAC name of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide (CID 159502625) is [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide.

What is the SMILES notation for [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide?

The canonical SMILES for [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide is CC(=O)OCC1O[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](C)C1OC(C)=O.O=C=O.

What is the InChIKey of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide?

The InChIKey is LZOUYZWHCUPVIK-JLFQPBSSSA-N. The full InChI is InChI=1S/C38H52N4O11.CO2/c1-24-32(40-41-39)36(52-31(23-48-27(4)43)34(24)53-37-35(51-28(5)44)25(2)33(45)26(3)50-37)47-20-14-8-13-19-42(21-29-15-9-6-10-16-29)38(46)49-22-30-17-11-7-12-18-30;2-1-3/h6-7,9-12,15-18,24-26,31-37,45H,8,13-14,19-23H2,1-5H3;/t24-,25+,26?,31?,32?,33+,34+,35?,36+,37+;/m1./s1.

What are the key properties of [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide?

[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide has a molecular weight of 784.86 g/mol, XLogP of 5.09, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide is sourced from PubChem (CID 159502625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).