11beta,21-Dihydroxypregna-4,17-dien-3-one
Basic information
- CAS
3494-53-9- Standard SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=CCO)CC[C@@H]12- InChIKey
SBMHTRUNPKWTLU-LEZSPFLNSA-N- Molecular formula
- C21H30O3
- Average molar mass
- 330.5 g/mol
- Monoisotopic mass
- 330.21949481
Names & identifiers
- Preferred name
- 11beta,21-Dihydroxypregna-4,17-dien-3-one
- IUPAC
- (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- English name
- 11-beta,21-dihydroxypregna-4,17(20)-dien-3-one
- Molecular formula
- C21H30O3
- Molecular weight
- 330.46
Names & synonyms
11-beta,21-Dihydroxypregna-4,17(20)-dien-3-oneSCHEMBL3671489SBMHTRUNPKWTLU-LEZSPFLNSA-NDTXSID40124205711beta,21-Dihydroxypregna-4,17-dien-3-one11beta,21-dihydroxypregna-4,17(20)-dien-3-one(11I(2))-11,21-Dihydroxypregna-4,17(20)-dien-3-oneDiendiolEinecs 222-489-111β,21-Dihydroxypregna-4,17(20)-dien-3-onePregna-4,17(20)-dien-3-one, 11,21-dihydroxy-, (11beta)-
Database identifiers
- CAS
3494-53-9- PubChem CID
- 107397
- DTXSID
DTXSID401242057
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 619
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 182 · 182-186 °C
- Boiling point
- 507.863 · 507.863±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.18 · 1.180±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.633 · 14.633±0.60(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Diendiol is a 3-hydroxy steroid. It has a role as an androgen.
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