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

C24H42N2O9 — CID 22086375

IUPAC[7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate
SMILESCCCCCOC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C(=O)NC1
InChIInChI=1S/C24H42N2O9/c1-6-7-8-13-34-23(32)35-15-9-10-16(21(30)25-14-15)26-22(31)20(33-5)19(29)18(28)17(27)11-12-24(2,3)4/h11-12,15-20,27-29H,6-10,13-14H2,1-5H3,(H,25,30)(H,26,31)/b12-11+
InChIKeyGSXFRQCDXATQTD-VAWYXSNFSA-N
MW502.61 g/mol
LogP0.79
Rot. Bonds12

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

[7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate (PubChem CID 22086375) has the molecular formula C24H42N2O9 and a molecular weight of 502.61 g/mol. Its IUPAC name is [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate.

Molecular Properties

Compound Name[7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate
PubChem CID22086375
Molecular FormulaC24H42N2O9
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Name[7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate
SMILESCCCCCOC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C(=O)NC1
InChIInChI=1S/C24H42N2O9/c1-6-7-8-13-34-23(32)35-15-9-10-16(21(30)25-14-15)26-22(31)20(33-5)19(29)18(28)17(27)11-12-24(2,3)4/h11-12,15-20,27-29H,6-10,13-14H2,1-5H3,(H,25,30)(H,26,31)/b12-11+
InChIKeyGSXFRQCDXATQTD-VAWYXSNFSA-N
XLogP0.79
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?
The IUPAC name of [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate (CID 22086375) is [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate.
What is the SMILES notation for [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?
The canonical SMILES for [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate is CCCCCOC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C(=O)NC1.
What is the InChIKey of [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?
The InChIKey is GSXFRQCDXATQTD-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H42N2O9/c1-6-7-8-13-34-23(32)35-15-9-10-16(21(30)25-14-15)26-22(31)20(33-5)19(29)18(28)17(27)11-12-24(2,3)4/h11-12,15-20,27-29H,6-10,13-14H2,1-5H3,(H,25,30)(H,26,31)/b12-11+.
What are the key properties of [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate?
[7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate has a molecular weight of 502.61 g/mol, XLogP of 0.79, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] pentyl carbonate is sourced from PubChem (CID 22086375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).