[(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

C36H39N3O11 — CID 158781291

About [(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

[(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 (PubChem CID 158781291) has the molecular formula C36H39N3O11 and a molecular weight of 689.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 158781291
• Molecular Formula: C36H39N3O11
• Molecular Weight: 689.72 g/mol
• Exact Mass: 689.26
• IUPAC Name: [(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
• SMILES: CO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(C(C)=O)[C@@H](O)C(OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](C)C1N=[N+]=[N-]
• InChI: InChI=1S/C36H39N3O11/c1-21-27(38-39-37)35(44-3)47-26(20-46-33(42)24-15-9-5-10-16-24)29(21)49-36-32(48-34(43)25-17-11-6-12-18-25)31(28(41)30(50-36)22(2)40)45-19-23-13-7-4-8-14-23/h4-18,21,26-32,35-36,41H,19-20H2,1-3H3/t21-,26?,27?,28-,29+,30?,31?,32+,35+,36-/m1/s1
• InChIKey: ICGJWIFSSBZXMH-MHQQMSLXSA-N
• XLogP: 4.40
• TPSA: 184.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.72
LogP ≤ 5	4.40
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 [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(C(C)=O)[C@@H](O)C(OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](C)C1N=[N+]=[N-].

What is the InChIKey of [(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?

The InChIKey is ICGJWIFSSBZXMH-MHQQMSLXSA-N. The full InChI is InChI=1S/C36H39N3O11/c1-21-27(38-39-37)35(44-3)47-26(20-46-33(42)24-15-9-5-10-16-24)29(21)49-36-32(48-34(43)25-17-11-6-12-18-25)31(28(41)30(50-36)22(2)40)45-19-23-13-7-4-8-14-23/h4-18,21,26-32,35-36,41H,19-20H2,1-3H3/t21-,26?,27?,28-,29+,30?,31?,32+,35+,36-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 689.72 g/mol, XLogP of 4.40, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 158781291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).