6-Oxo-5beta-cholan-24-oic Acid
Basic information
- CAS
77015-37-3- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
WIYCLWGXUJWTBW-UPVUKQMHSA-N- Molecular formula
- C24H38O3
- Average molar mass
- 374.6 g/mol
- Monoisotopic mass
- 374.28209507
Names & identifiers
- Preferred name
- 6-Oxo-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
6-Oxo-5beta-cholan-24-oic AcidLMST04010129SCHEMBL292893856-Oxo-5b-cholan-24-oic AcidDTXSID601308732(5I(2))-6-Oxocholan-24-oic acid77015-37-3Q63395596
Database identifiers
- CAS
77015-37-3- PubChem CID
- 5283908
- DTXSID
DTXSID601308732
Properties
Computed structural properties
- XLogP
- 6.2
- 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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