Basic information
- CAS
21650-83-9- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@H]2C1- InChIKey
GBSGMSKNTLPLQF-FJLDFKITSA-N- Molecular formula
- C23H32O3
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.23514488
Names & identifiers
- Preferred name
- 3beta-Hydroxy-5alpha-pregna-9(11),16-dien-20-one 3-acetate
- IUPAC
- [(3S,5S,8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
EINECS 244-497-4NSC 879453beta-Hydroxy-5alpha-pregna-9(11),16-dien-20-one 3-acetate21650-83-9SCHEMBL9213860NS00051130
Database identifiers
- CAS
21650-83-9- PubChem CID
- 11639002
- EC Number
- 244-497-4
- Nikkaji
- J225.401H
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 702
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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