[(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate

C38H48N10O9 — CID 174076922

About [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate

[(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 174076922) has the molecular formula C38H48N10O9 and a molecular weight of 788.86 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate
• PubChem CID: 174076922
• Molecular Formula: C38H48N10O9
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.36
• IUPAC Name: [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate
• SMILES: CC(=O)OC1[C@@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](C)C2OC(=O)c2ccccc2)[C@H](O[C@H]2OC(C(C)C)[C@@H](C)[C@H](C)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C38H48N10O9/c1-19(2)30-21(4)20(3)29(45-48-41)37(55-30)56-33-27(44-47-40)17-26(43-35(50)24-13-9-7-10-14-24)32(52-23(6)49)34(33)57-38-31(22(5)28(53-38)18-42-46-39)54-36(51)25-15-11-8-12-16-25/h7-16,19-22,26-34,37-38H,17-18H2,1-6H3,(H,43,50)/t20-,21-,22-,26+,27?,28+,29?,30?,31?,32?,33+,34+,37+,38-/m0/s1
• InChIKey: MSFLDHFEJJZOEL-SILGTVEISA-N
• XLogP: 6.80
• TPSA: 264.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate?

The IUPAC name of [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate (CID 174076922) is [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate?

The canonical SMILES for [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate is CC(=O)OC1[C@@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](C)C2OC(=O)c2ccccc2)[C@H](O[C@H]2OC(C(C)C)[C@@H](C)[C@H](C)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1NC(=O)c1ccccc1.

What is the InChIKey of [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate?

The InChIKey is MSFLDHFEJJZOEL-SILGTVEISA-N. The full InChI is InChI=1S/C38H48N10O9/c1-19(2)30-21(4)20(3)29(45-48-41)37(55-30)56-33-27(44-47-40)17-26(43-35(50)24-13-9-7-10-14-24)32(52-23(6)49)34(33)57-38-31(22(5)28(53-38)18-42-46-39)54-36(51)25-15-11-8-12-16-25/h7-16,19-22,26-34,37-38H,17-18H2,1-6H3,(H,43,50)/t20-,21-,22-,26+,27?,28+,29?,30?,31?,32?,33+,34+,37+,38-/m0/s1.

What are the key properties of [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate?

[(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 788.86 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 174076922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).