Basic information
- CAS
42224-78-2- Standard SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C- InChIKey
SDLIPEORADMQOU-PXQJOHHUSA-N- Molecular formula
- C21H26O3
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.18819469
Names & identifiers
- Preferred name
- [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
- IUPAC
- [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
Names & synonyms
42224-78-2NSC12876SCHEMBL9376884DTXSID30962384NSC-128763-Oxoandrosta-1,4,6-trien-17-yl acetate3-Oxoandrosta-1,4,6-trien-17beta-yl acetate
Database identifiers
- CAS
42224-78-2- PubChem CID
- 224445
- DTXSID
DTXSID30962384- Nikkaji
- J2.117.769E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 685
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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