Basic information
- CAS
7432-44-2- Standard SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
MQMDKPZWEWBJGP-FZMDYVDPSA-N- Molecular formula
- C27H44O6
- Average molar mass
- 464.6 g/mol
- Monoisotopic mass
- 464.31378912
Names & identifiers
- Preferred name
- Methyl (3alpha,5beta,7alpha,12alpha)-7-acetoxy-3,12-dihydroxycholan-24-oate
- IUPAC
- methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-3,12-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]pentanoate
Names & synonyms
7432-44-2EINECS 231-078-6Methyl (3alpha,5beta,7alpha,12alpha)-7-acetoxy-3,12-dihydroxycholan-24-oateCHEMBL3391982SCHEMBL15628768NSC 204979NS00047337
Database identifiers
- CAS
7432-44-2- PubChem CID
- 99286
- ChEMBL
CHEMBL3391982- EC Number
- 231-078-6
- Nikkaji
- J278.838A
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 753
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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