(3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Basic information
- CAS
10204-66-7- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@]32O)C1- InChIKey
DVBRYBUUEALGJL-PRCZZKRQSA-N- Molecular formula
- C22H34O5
- Average molar mass
- 378.5 g/mol
- Monoisotopic mass
- 378.24062418
Names & identifiers
- Preferred name
- (3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
- IUPAC
- (3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Names & synonyms
10204-66-7NSC88909DTXSID30293362NSC-88909A)-3-(acetyloxy)-14-hydroxyandrostane-17-carboxylic acid3beta-(Acetyloxy)-14-hydroxy-5beta,14beta-androstane-17beta-carboxylic acidAndrostane-17-carboxylic acid, 3-(acetyloxy)-14-hydroxy-, (3beta,5beta,14beta,17beta)- (9CI)
Database identifiers
- CAS
10204-66-7- PubChem CID
- 259206
- DTXSID
DTXSID30293362
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 647
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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