Bengamide E
Basic information
- CAS
118477-03-5- Standard SMILES
CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C- InChIKey
QBOZJYBWSKZELU-XMBAGFDESA-N- Molecular formula
- C17H30N2O6
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.21038668
Overview
Bengamide E is a N-acyl-amino acid.
Names & identifiers
- Preferred name
- Bengamide E
- IUPAC
- (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide
- English name
- bengamide E
- Molecular formula
- C17H30N2O6
- Molecular weight
- 358.43
Names & synonyms
Bengamide E118477-03-5(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-((3S)-2-oxoazepan-3-yl)non-6-enamideRefChem:116995EBengamide ESCHEMBL587721CHEMBL376628WZG0290CHEBI:188639(2R,3R,4S,5R,6E)-3,4,5-Trihydroxy-2-methoxy-8-methyl-N-[[(3S)-hexahydro-2-oxo-1H-azepin]-3β-yl]-6-nonenamideD-gulo-Non-6-enonamide, 6,7,8,9-tetradeoxy-N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-8-methyl-2-O-methyl-, (6E)-
Database identifiers
- CAS
118477-03-5- PubChem CID
- 6444155
- ChEMBL
CHEMBL376628- ChEBI
CHEBI:188639- Nikkaji
- J274.277B
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 468
Physicochemical properties
- Boiling point
- 689.4 · 689.4±55.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 12.65 · 12.65±0.20(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Bengamide E is a N-acyl-amino acid.
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Related reactions
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Compound notes
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