[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate

C32H58N2O8 — CID 6476096

About [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate

[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate (PubChem CID 6476096) has the molecular formula C32H58N2O8 and a molecular weight of 598.82 g/mol. Its IUPAC name is [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate
• PubChem CID: 6476096
• Molecular Formula: C32H58N2O8
• Molecular Weight: 598.82 g/mol
• Exact Mass: 598.42
• IUPAC Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate
• SMILES: CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
• InChI: InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-6-8-10-12-14-16-27(36)42-24-18-19-25(31(39)33-21-24)34-32(40)30(41-5)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,6-16,18-19,21H2,1-5H3,(H,33,39)(H,34,40)/b20-17+/t24-,25-,26+,28-,29+,30+/m0/s1
• InChIKey: UOYYVGZKHDRMEE-RDKMJLGKSA-N
• XLogP: 3.55
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.82
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate?

The IUPAC name of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate (CID 6476096) is [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate.

What is the SMILES notation for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate?

The canonical SMILES for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate is CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C.

What is the InChIKey of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate?

The InChIKey is UOYYVGZKHDRMEE-RDKMJLGKSA-N. The full InChI is InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-6-8-10-12-14-16-27(36)42-24-18-19-25(31(39)33-21-24)34-32(40)30(41-5)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,6-16,18-19,21H2,1-5H3,(H,33,39)(H,34,40)/b20-17+/t24-,25-,26+,28-,29+,30+/m0/s1.

What are the key properties of [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate?

[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate has a molecular weight of 598.82 g/mol, XLogP of 3.55, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 13-methyltetradecanoate is sourced from PubChem (CID 6476096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).