11b,17,21-Trihydroxy-2a-methyl-4-pregnene-3,20-dione
Basic information
- CAS
3836-17-7- Standard SMILES
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO- InChIKey
UPQZFJLURANFLH-DZDRLISQSA-N- Molecular formula
- C22H32O5
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.22497412
Names & identifiers
- Preferred name
- 11b,17,21-Trihydroxy-2a-methyl-4-pregnene-3,20-dione
- IUPAC
- (2R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Names & synonyms
MLS0026382463836-17-7NSC12175SCHEMBL3049674CHEMBL325007211b,17,21-trihydroxy-2a-methyl-4-pregnene-3,20-dioneNSC-12175
Database identifiers
- CAS
3836-17-7- PubChem CID
- 224002
- ChEMBL
CHEMBL3250072- Nikkaji
- J527.930E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 713
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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