[1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate

C32H58N2O8 — CID 2321

IUPAC[1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)N(C)C1
InChIInChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39)
InChIKeyPFRKTXMXGDERHT-UHFFFAOYSA-N
MW598.82 g/mol
LogP3.65
Rot. Bonds21

About [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate

[1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate (PubChem CID 2321) has the molecular formula C32H58N2O8 and a molecular weight of 598.82 g/mol. Its IUPAC name is [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate
PubChem CID2321
Molecular FormulaC32H58N2O8
Molecular Weight598.82 g/mol
Exact Mass598.42
IUPAC Name[1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)N(C)C1
InChIInChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39)
InChIKeyPFRKTXMXGDERHT-UHFFFAOYSA-N
XLogP3.65
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.82
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate with MolForge

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Related Compounds

Bengamide A
CID 10077016
Bengamide B
CID 6444128
Laf-389
CID 9892113
Bengamide Z
CID 6476095
Bengamide E
CID 6444155
Bengamide L
CID 6476096
[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate
CID 10650951
(2R,3R,4S,5R,6E)-3,4,5-Trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxo-3-azepanyl]-2-methoxy-8,8-dimethyl-6-nonenamide
CID 448235
tridecyl (3S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepane-3-carboxylate
CID 44347672
(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]hept-6-enamide
CID 71615075
[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-6,8,8-trimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate
CID 10006629
2-[[(2S)-2-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclohexanecarboxylate
CID 44125278

Frequently Asked Questions

What is the IUPAC name of [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate?
The IUPAC name of [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate (CID 2321) is [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate.
What is the SMILES notation for [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate?
The canonical SMILES for [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)N(C)C1.
What is the InChIKey of [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate?
The InChIKey is PFRKTXMXGDERHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39).
What are the key properties of [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate?
[1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate has a molecular weight of 598.82 g/mol, XLogP of 3.65, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl)amino]azepan-3-yl] tetradecanoate is sourced from PubChem (CID 2321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).