3beta-Hydroxy-4,4,14-trimethyl-11-oxo-5alpha-cholan-24-oic acid
Basic information
- CAS
5346-42-9- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C- InChIKey
FBWKZBCHBYJECA-VNTNCOCVSA-N- Molecular formula
- C27H44O4
- Average molar mass
- 432.6 g/mol
- Monoisotopic mass
- 432.32395988
Names & identifiers
- Preferred name
- 3beta-Hydroxy-4,4,14-trimethyl-11-oxo-5alpha-cholan-24-oic acid
- IUPAC
- (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
5346-42-9NSC1613DTXSID70968148NSC-16133-hydroxy-4,4,14-trimethyl-11-oxocholan-24-oic acid3beta-Hydroxy-4,4,14-trimethyl-11-oxo-5alpha-cholan-24-oic acid3.BETA.-HYDROXY-4,14-TRIMETHYL-11-OXO-5.ALPHA.-CHOLAN-24-OIC ACID
Database identifiers
- CAS
5346-42-9- PubChem CID
- 219834
- DTXSID
DTXSID70968148
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 758
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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