Basic information
- CAS
97232-42-3- Standard SMILES
COC(=O)[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C- InChIKey
KGGJWTUYUOSWNH-YQDIQNDHSA-N- Molecular formula
- C22H30O6
- Average molar mass
- 390.5 g/mol
- Monoisotopic mass
- 390.20423867
Names & identifiers
- Preferred name
- Methyl (11beta,20R)-11,17,20-trihydroxy-3-oxopregna-1,4-dien-21-oate
- IUPAC
- methyl (2R)-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetate
Names & synonyms
97232-42-3Methyl (11beta,20R)-11,17,20-trihydroxy-3-oxopregna-1,4-dien-21-oateSCHEMBL10333732KGGJWTUYUOSWNH-YQDIQNDHSA-Nmethyl (20R)-11beta,17,20-trihydroxy-3-oxo-1,4-pregnadien-21-oate
Database identifiers
- CAS
97232-42-3- PubChem CID
- 178942
- Nikkaji
- J442.593F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 771
Related reactions
2 records
Compound notes
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