3-O-Acetyldehydroeburicoic acid
Basic information
- Standard SMILES
C=C(C)C1CC=C2C(=CC[C@]3(C)[C@@H](C(CC/C=C(/C)CO)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC- InChIKey
OPDCNCKCFNXEMG-BOCBPPTNSA-N- Molecular formula
- C31H46O6
- Average molar mass
- 514.7 g/mol
- Monoisotopic mass
- 514.32943919
Overview
3-O-Acetyldehydroeburicoic acid is a triterpenoid.
Names & identifiers
- Preferred name
- 3-O-Acetyldehydroeburicoic acid
- IUPAC
- (Z)-2-[(2R,3R,3aR,6S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-7-hydroxy-6-methylhept-5-enoic acid
Names & synonyms
3-O-Acetyldehydroeburicoic acid(Z)-2-[(2R,3R,3aR,6S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-7-hydroxy-6-methylhept-5-enoic acid(Z)-2-((2R,3R,3aR,6S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta(a)naphthalen-3-yl)-7-hydroxy-6-methylhept-5-enoic acidRefChem:95113CHEBI:217637
Database identifiers
- ChEBI
CHEBI:217637
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…