(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

C18H32N2O7 — CID 6476095

IUPAC(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIInChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1
InChIKeyPKRBZXVKAMNZBZ-WWIZSIRBSA-N
MW388.46 g/mol
LogP-1.61
Rot. Bonds8

About (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide (PubChem CID 6476095) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide.

Molecular Properties

Compound Name(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide
PubChem CID6476095
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIInChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1
InChIKeyPKRBZXVKAMNZBZ-WWIZSIRBSA-N
XLogP-1.61
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide?
The IUPAC name of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide (CID 6476095) is (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide.
What is the SMILES notation for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide?
The canonical SMILES for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide is CO[C@@H](C(=O)N[C@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C.
What is the InChIKey of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide?
The InChIKey is PKRBZXVKAMNZBZ-WWIZSIRBSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1.
What are the key properties of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide?
(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide has a molecular weight of 388.46 g/mol, XLogP of -1.61, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide is sourced from PubChem (CID 6476095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).