cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate

C25H42N2O9 — CID 10164686

About cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate

cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate (PubChem CID 10164686) has the molecular formula C25H42N2O9 and a molecular weight of 514.62 g/mol. Its IUPAC name is cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate.

Molecular Properties

• Compound Name: cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate
• PubChem CID: 10164686
• Molecular Formula: C25H42N2O9
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.29
• IUPAC Name: cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate
• SMILES: COC(C(=O)NC1CCCC(OC(=O)OC2CCCCC2)NC1=O)C(O)C(O)C(O)/C=C/C(C)(C)C
• InChI: InChI=1S/C25H42N2O9/c1-25(2,3)14-13-17(28)19(29)20(30)21(34-4)23(32)26-16-11-8-12-18(27-22(16)31)36-24(33)35-15-9-6-5-7-10-15/h13-21,28-30H,5-12H2,1-4H3,(H,26,32)(H,27,31)/b14-13+
• InChIKey: JFAITINDVWTKGU-BUHFOSPRSA-N
• XLogP: 1.28
• TPSA: 163.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate?

The IUPAC name of cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate (CID 10164686) is cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate.

What is the SMILES notation for cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate?

The canonical SMILES for cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate is COC(C(=O)NC1CCCC(OC(=O)OC2CCCCC2)NC1=O)C(O)C(O)C(O)/C=C/C(C)(C)C.

What is the InChIKey of cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate?

The InChIKey is JFAITINDVWTKGU-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H42N2O9/c1-25(2,3)14-13-17(28)19(29)20(30)21(34-4)23(32)26-16-11-8-12-18(27-22(16)31)36-24(33)35-15-9-6-5-7-10-15/h13-21,28-30H,5-12H2,1-4H3,(H,26,32)(H,27,31)/b14-13+.

What are the key properties of cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate?

cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate has a molecular weight of 514.62 g/mol, XLogP of 1.28, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate is sourced from PubChem (CID 10164686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).