Basic information
- CAS
7252-92-8- Standard SMILES
CC(=O)OCC(=O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C- InChIKey
VFSIJASPRGEZJU-PZLPAFFHSA-N- Molecular formula
- C25H32O5
- Average molar mass
- 412.5 g/mol
- Monoisotopic mass
- 412.22497412
Overview
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate is a steroid ester.
Names & identifiers
- Preferred name
- 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
- IUPAC
- [2-[(3S,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Names & synonyms
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate7252-92-8[2-[(3S,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateCHEBI:79449NSC53893NSC-53893Q27148510
Database identifiers
- CAS
7252-92-8- PubChem CID
- 243749
- ChEBI
CHEBI:79449- Nikkaji
- J2.790.723G
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 878
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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