Basic information
- Standard SMILES
C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(/C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12- InChIKey
BGCBFCPMURPDPJ-WIFYINSBSA-N- Molecular formula
- C20H30O2
- Average molar mass
- 302.5 g/mol
- Monoisotopic mass
- 302.2245802
Overview
Rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene is a diterpenoid. It has a role as a metabolite.
Names & identifiers
- Preferred name
- rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
- IUPAC
- (1S,4S,6S,9Z,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-one
Names & synonyms
CHEMBL1689081CHEBI:69951Q27138295rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
Database identifiers
- ChEMBL
CHEMBL1689081- ChEBI
CHEBI:69951
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 29.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 532
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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