(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide

C18H32N2O7 — CID 91328814

IUPAC(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide
SMILESCCC(C)C=CC(O)C(O)C(O)[C@@H](OC)C(=O)N[C@H]1CCC(O)CNC1=O
InChIInChI=1S/C18H32N2O7/c1-4-10(2)5-8-13(22)14(23)15(24)16(27-3)18(26)20-12-7-6-11(21)9-19-17(12)25/h5,8,10-16,21-24H,4,6-7,9H2,1-3H3,(H,19,25)(H,20,26)/t10?,11?,12-,13?,14?,15?,16+/m0/s1
InChIKeyCWQPRLKLKXPGRJ-JHHKULARSA-N
MW388.46 g/mol
LogP-1.56
Rot. Bonds9

About (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide

(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide (PubChem CID 91328814) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide.

Molecular Properties

Compound Name(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide
PubChem CID91328814
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide
SMILESCCC(C)C=CC(O)C(O)C(O)[C@@H](OC)C(=O)N[C@H]1CCC(O)CNC1=O
InChIInChI=1S/C18H32N2O7/c1-4-10(2)5-8-13(22)14(23)15(24)16(27-3)18(26)20-12-7-6-11(21)9-19-17(12)25/h5,8,10-16,21-24H,4,6-7,9H2,1-3H3,(H,19,25)(H,20,26)/t10?,11?,12-,13?,14?,15?,16+/m0/s1
InChIKeyCWQPRLKLKXPGRJ-JHHKULARSA-N
XLogP-1.56
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide?
The IUPAC name of (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide (CID 91328814) is (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide.
What is the SMILES notation for (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide?
The canonical SMILES for (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide is CCC(C)C=CC(O)C(O)C(O)[C@@H](OC)C(=O)N[C@H]1CCC(O)CNC1=O.
What is the InChIKey of (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide?
The InChIKey is CWQPRLKLKXPGRJ-JHHKULARSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-4-10(2)5-8-13(22)14(23)15(24)16(27-3)18(26)20-12-7-6-11(21)9-19-17(12)25/h5,8,10-16,21-24H,4,6-7,9H2,1-3H3,(H,19,25)(H,20,26)/t10?,11?,12-,13?,14?,15?,16+/m0/s1.
What are the key properties of (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide?
(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide has a molecular weight of 388.46 g/mol, XLogP of -1.56, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide is sourced from PubChem (CID 91328814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).