Basic information
- CAS
105877-77-8- Standard SMILES
C[C@H](CCC(=O)Nc1ccc(C(=O)O)cc1)[C@@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O- InChIKey
XTAJJBNJCJLSMK-LMEOBYDVSA-N- Molecular formula
- C31H45NO5
- Average molar mass
- 511.7 g/mol
- Monoisotopic mass
- 511.32977354
Names & identifiers
- Preferred name
- 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid
- IUPAC
- 4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-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]pentanoyl]amino]benzoic acid
Names & synonyms
DTXSID909097754-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid4-{[(8xi,9xi,14xi)-3alpha,7beta-Dihydroxy-24-oxo-5beta,17alpha-cholan-24-yl]amino}benzoic acid
Database identifiers
- CAS
105877-77-8- PubChem CID
- 129137
- DTXSID
DTXSID90909775
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 855
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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