Basic information
- CAS
3386-04-7- Standard SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]3(C)C(=CCO)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12- InChIKey
URZZKSAZQICNQI-BNWDEUASSA-N- Molecular formula
- C22H32O3
- Average molar mass
- 344.5 g/mol
- Monoisotopic mass
- 344.23514488
Names & identifiers
- Preferred name
- 11,21-Dihydroxy-6-methylpregna-4,17-dien-3-one
- IUPAC
- (6S,8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Names & synonyms
3386-04-711,21-Dihydroxy-6-methylpregna-4,17-dien-3-one11-beta,21-Dihydroxy-6-alpha-methylpregna-4,17(20)-dien-3-oneSCHEMBL9458675DTXSID4095544911beta,21-Dihydroxy-6alpha-methylpregna-4,17-dien-3-one
Database identifiers
- CAS
3386-04-7- PubChem CID
- 102405
- DTXSID
DTXSID40955449- EC Number
- 222-204-0
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 648
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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