3-Oxo-5alpha-cholan-24-oic Acid
Basic information
- CAS
19038-19-8- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
KIQFUORWRVZTHT-LZQMWTLUSA-N- Molecular formula
- C24H38O3
- Average molar mass
- 374.6 g/mol
- Monoisotopic mass
- 374.28209507
Names & identifiers
- Preferred name
- 3-Oxo-5alpha-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
3-Oxo-5alpha-cholan-24-oic Acid19038-19-8(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid3-oxo-5a-cholanoic acid3-Oxo-5alpha-cholanoic acidSCHEMBL87263523-Oxo-5a-cholan-24-oic acidDTXSID701362133LMST04010128MSK168019(+)-3-Oxo-5alpha-cholan-24-oic AcidQ63409289
Database identifiers
- CAS
19038-19-8- PubChem CID
- 5283907
- DTXSID
DTXSID701362133- Nikkaji
- J1.107.982B
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 613
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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