Basic information
- Standard SMILES
C[C@H](CCCO)[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- InChIKey
NGALQDLKWWSXMK-CBHFXPLJSA-N- Molecular formula
- C24H42O3
- Average molar mass
- 378.6 g/mol
- Monoisotopic mass
- 378.3133952
Names & identifiers
- Preferred name
- 5beta-Cholane-3alpha,7alpha,24-triol
- IUPAC
- (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Names & synonyms
Chenodeoxycholan-24-ol5beta-Cholane-3alpha,7alpha,24-triol23848-46-6CHEMBL270287(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol(3alpha,5beta,7alpha)-Cholane-3,7,24-triol; 5beta-Cholane-3alpha,7alpha,24-triol;SCHEMBL9321093NGALQDLKWWSXMK-CBHFXPLJSA-NBDBM50375552LMST040103123alpha,7alpha,24-trihydroxy-5beta-cholane(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-((R)-5-Hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Database identifiers
- PubChem CID
- 5284060
- ChEMBL
CHEMBL270287- Nikkaji
- J496.504C
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 536
Related reactions
1 records
Compound notes
Loading…