(4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
Basic information
- CAS
84072-24-2- Standard SMILES
CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O- InChIKey
KBLYXYBUIJSJAE-GNLQXXMXSA-N- Molecular formula
- C34H50O7
- Average molar mass
- 570.8 g/mol
- Monoisotopic mass
- 570.35565393
Names & identifiers
- Preferred name
- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
Names & synonyms
NSC38069084072-24-2DTXSID80321740NSC-3806903beta,23-Bis(acetyloxy)-11-oxoolean-12-en-28-oic acid
Database identifiers
- CAS
84072-24-2- PubChem CID
- 342807
- DTXSID
DTXSID80321740
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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