Basic information
- CAS
5092-01-3- Standard SMILES
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1- InChIKey
RMIVRCBSQPCSCQ-BSMXFTQLSA-N- Molecular formula
- C31H48O4
- Average molar mass
- 484.7 g/mol
- Monoisotopic mass
- 484.35526001
Names & identifiers
- Preferred name
- Methyl (3beta,18alpha,20beta)-3-hydroxy-11-oxoolean-12-en-29-oate
- IUPAC
- methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Names & synonyms
5092-01-3Methyl (3beta,18alpha,20beta)-3-hydroxy-11-oxoolean-12-en-29-oateGlycyrrhizic Acid Impurity 50SCHEMBL1339387318-Glycyrrhetic Acid Methyl EsterAKOS016036178methyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
Database identifiers
- CAS
5092-01-3- PubChem CID
- 10074078
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 980
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…