Basic information
- Standard SMILES
CC(=O)[C@@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]32)C1- InChIKey
ACUXCRSDTXAZNO-HKIYFDAASA-N- Molecular formula
- C26H42O3
- Average molar mass
- 402.6 g/mol
Names & identifiers
- Preferred name
- 3alpha-Acetylcholanic acid
- IUPAC
- (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
3alpha-acetylcholanic acidSCHEMBL5891893ACUXCRSDTXAZNO-HKIYFDAASA-N
Database identifiers
- PubChem CID
- 18346002
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 656
Related reactions
4 records
Compound notes
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