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

C25H42N2O9 — CID 22086378

IUPACcyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate
SMILESCOC(C(=O)NC1CCC(OC(=O)OC2CCCCC2)CNC1=O)C(O)C(O)C(O)/C=C/C(C)(C)C
InChIInChI=1S/C25H42N2O9/c1-25(2,3)13-12-18(28)19(29)20(30)21(34-4)23(32)27-17-11-10-16(14-26-22(17)31)36-24(33)35-15-8-6-5-7-9-15/h12-13,15-21,28-30H,5-11,14H2,1-4H3,(H,26,31)(H,27,32)/b13-12+
InChIKeyKXQZQBHLMBLIJD-OUKQBFOZSA-N
MW514.62 g/mol
LogP0.94
Rot. Bonds9

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

cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate (PubChem CID 22086378) 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-3-yl] carbonate.

Molecular Properties

Compound Namecyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate
PubChem CID22086378
Molecular FormulaC25H42N2O9
Molecular Weight514.62 g/mol
Exact Mass514.29
IUPAC Namecyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate
SMILESCOC(C(=O)NC1CCC(OC(=O)OC2CCCCC2)CNC1=O)C(O)C(O)C(O)/C=C/C(C)(C)C
InChIInChI=1S/C25H42N2O9/c1-25(2,3)13-12-18(28)19(29)20(30)21(34-4)23(32)27-17-11-10-16(14-26-22(17)31)36-24(33)35-15-8-6-5-7-9-15/h12-13,15-21,28-30H,5-11,14H2,1-4H3,(H,26,31)(H,27,32)/b13-12+
InChIKeyKXQZQBHLMBLIJD-OUKQBFOZSA-N
XLogP0.94
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-3-yl] carbonate?
The IUPAC name of cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate (CID 22086378) is cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-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-3-yl] carbonate?
The canonical SMILES for cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate is COC(C(=O)NC1CCC(OC(=O)OC2CCCCC2)CNC1=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-3-yl] carbonate?
The InChIKey is KXQZQBHLMBLIJD-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H42N2O9/c1-25(2,3)13-12-18(28)19(29)20(30)21(34-4)23(32)27-17-11-10-16(14-26-22(17)31)36-24(33)35-15-8-6-5-7-9-15/h12-13,15-21,28-30H,5-11,14H2,1-4H3,(H,26,31)(H,27,32)/b13-12+.
What are the key properties of cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate?
cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] carbonate has a molecular weight of 514.62 g/mol, XLogP of 0.94, 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-3-yl] carbonate is sourced from PubChem (CID 22086378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).