(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide

C19H32N2O6 — CID 46915539

IUPAC(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)=C(C)C
InChIInChI=1S/C19H32N2O6/c1-11(2)12(3)8-9-14(22)15(23)16(24)17(27-4)19(26)21-13-7-5-6-10-20-18(13)25/h8-9,13-17,22-24H,5-7,10H2,1-4H3,(H,20,25)(H,21,26)/b9-8+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyUUSOFAHYLKVSDG-RZUZWCOLSA-N
MW384.47 g/mol
LogP-0.22
Rot. Bonds8

About (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide

(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide (PubChem CID 46915539) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide
PubChem CID46915539
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Name(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)=C(C)C
InChIInChI=1S/C19H32N2O6/c1-11(2)12(3)8-9-14(22)15(23)16(24)17(27-4)19(26)21-13-7-5-6-10-20-18(13)25/h8-9,13-17,22-24H,5-7,10H2,1-4H3,(H,20,25)(H,21,26)/b9-8+/t13-,14+,15-,16+,17+/m0/s1
InChIKeyUUSOFAHYLKVSDG-RZUZWCOLSA-N
XLogP-0.22
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide?
The IUPAC name of (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide (CID 46915539) is (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide.
What is the SMILES notation for (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide?
The canonical SMILES for (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide is CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)=C(C)C.
What is the InChIKey of (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide?
The InChIKey is UUSOFAHYLKVSDG-RZUZWCOLSA-N. The full InChI is InChI=1S/C19H32N2O6/c1-11(2)12(3)8-9-14(22)15(23)16(24)17(27-4)19(26)21-13-7-5-6-10-20-18(13)25/h8-9,13-17,22-24H,5-7,10H2,1-4H3,(H,20,25)(H,21,26)/b9-8+/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide?
(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide has a molecular weight of 384.47 g/mol, XLogP of -0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide is sourced from PubChem (CID 46915539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).