Basic information
- CAS
121500-92-3- Standard SMILES
CC(CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O- InChIKey
MWMOIWJQWNZGCC-FOWZETMTSA-N- Molecular formula
- C27H46O6
- Average molar mass
- 466.6 g/mol
- Monoisotopic mass
- 466.32943918
Names & identifiers
- Preferred name
- 3,7,12,23-Tetrahydroxycholestan-26-oic acid
- IUPAC
- (6R)-4-hydroxy-2-methyl-6-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Names & synonyms
DTXSID509238363,7,12,23-tetrahydroxycholestan-26-oic acid
Database identifiers
- CAS
121500-92-3- PubChem CID
- 129448
- DTXSID
DTXSID50923836
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 727
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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