23-Methylursodeoxycholic acid
Basic information
- CAS
113301-20-5- Standard SMILES
CC(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O- InChIKey
XMIXAXLPZCFFCG-BGXBKFFBSA-N- Molecular formula
- C25H42O4
- Average molar mass
- 406.6 g/mol
- Monoisotopic mass
- 406.30830982
Overview
has no effect on cholesterol metabolizing enzymes in rat liver microsomes
Names & identifiers
- Preferred name
- 23-Methylursodeoxycholic acid
- IUPAC
- (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
- English name
- 23-methylursodeoxycholic acid
- Molecular formula
- C25H42O4
- Molecular weight
- 406.6
Names & synonyms
23-Methylursodeoxycholic acid113301-20-5Cholane-23-carboxylic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-RefChem:8978323-Methyl-udcaSCHEMBL975999523-methyl-3a,7b-dihydroxy-5b-cholan-24-oic acidCholane-23-carboxylic acid, 3,7-dihydroxy-, (3α,5β,7β)-
Database identifiers
- CAS
113301-20-5- PubChem CID
- 196679
- Nikkaji
- J2.517.006G
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 634
Physicochemical properties
- Boiling point
- 553.1 · 553.1±25.0 °C(Predicted)
- Density
- 1.114 · 1.114±0.06 g/cm3(Predicted)
- pka
- 4.8 · 4.80±0.21(Predicted)
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Related reactions
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Compound notes
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