Basic information
- CAS
63266-92-2- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
BSNCZSKCISVTHY-DNMQWNDWSA-N- Molecular formula
- C24H38O4
- Average molar mass
- 390.6 g/mol
- Monoisotopic mass
- 390.27700969
Overview
3beta,12alpha-Dihydroxychol-5-en-24-oic Acid is a cholanoid.
Names & identifiers
- Preferred name
- 3,12-Dihydroxy-5-cholenoic acid
- IUPAC
- (4R)-4-[(3S,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- English name
- 3,12-dihydroxy-5-cholenoic acid
- Molecular formula
- C24H38O4
- Molecular weight
- 390.56
Names & synonyms
63266-92-23,12-Dihydroxy-5-cholenoic acidRefChem:9105023beta,12alpha-Dihydroxychol-5-en-24-oic Acid(4R)-4-[(3S,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid3,12-dihydroxychol-5-en-24-oic acid3,12-DHCOALMST040102193beta,12alpha-Dihydroxychol-5-enoic acid3-beta,12-alpha-Dihydroxy-5-cholen-24-oic acidDeoxycholic Acid Impurity 83SCHEMBL23923767
Show more names
Chol-5-en-24-oic acid, 3,12-dihydroxy-, (3β,12α)-
DTXSID60979324CHEBI:184516Chol-5-en-24-oic acid, 3,12-dihydroxy-, (3beta,12alpha)-3 beta,12 alpha-dihydroxychol-5-enoic acid3beta,12alpha-dihydroxy-5-cholen-24-oic acid(R)-4-((3S,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 657
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Physicochemical properties
- Melting point
- 161 °C · 161 °C(Solvent: Ethyl acetate; Ethanol; Water)
- Boiling point
- 559.739 · 559.739±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.168 · 1.168±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.758 · 4.758±0.10(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 3beta,12alpha-Dihydroxychol-5-en-24-oic Acid is a cholanoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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