3,14,22,25-Tetrahydroxycholest-7-ene-2,6-dione
Basic information
- CAS
113846-79-0- Standard SMILES
C[C@H](C(O)CCC(C)(C)O)[C@H]1CCC2(O)C3=CC(=O)[C@@H]4C[C@@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YFZGVPBGGOOZPB-VZILBXHNSA-N- Molecular formula
- C27H42O6
- Average molar mass
- 462.6 g/mol
- Monoisotopic mass
- 462.29813906
Names & identifiers
- Preferred name
- 3,14,22,25-Tetrahydroxycholest-7-ene-2,6-dione
- IUPAC
- (3R,5R,9R,10R,13R,17R)-17-[(2S)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione
Names & synonyms
DTXSID909212153,14,22,25-Tetrahydroxycholest-7-ene-2,6-dione(14xi)-3beta,14,22,25-Tetrahydroxy-5beta-cholest-7-ene-2,6-dione
Database identifiers
- CAS
113846-79-0- PubChem CID
- 195040
- DTXSID
DTXSID90921215
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 863
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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