11,20-Dihydroxy-3-oxopregna-4,17(20)-dien-21-al
Basic information
- CAS
3247-38-9- Standard SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@]2(C)/C(=C(/O)C=O)CC[C@@H]12- InChIKey
JVIOAMIJLAYISK-SCVOTXIRSA-N- Molecular formula
- C21H28O4
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.19875937
Overview
intermediate in 17-dehydroxylation of cortisol; RN given refers to (11beta)-isomer; RN for cpd without isomeric designation not available 11/87
Names & identifiers
- Preferred name
- 11,20-Dihydroxy-3-oxopregna-4,17(20)-dien-21-al
- IUPAC
- (2E)-2-hydroxy-2-[(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetaldehyde
- English name
- 11,20-dihydroxy-3-oxopregna-4,17(20)-dien-21-al
- Molecular formula
- C21H28O4
- Molecular weight
- 344.45
Names & synonyms
11,20-Dopda11,20-Dihydroxy-3-oxopregna-4,17(20)-dien-21-al3247-38-9RefChem:77760(2E)-2-hydroxy-2-[(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetaldehydePregna-4,17(20)-dien-21-al, 11,20-dihydroxy-3-oxo-, (11beta)-Pregna-4,17(20)-dien-21-al, 11,20-dihydroxy-3-oxo-, (11β)- (9CI)
Database identifiers
- CAS
3247-38-9- PubChem CID
- 3036600
- Nikkaji
- J1.601.949F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 690
Physicochemical properties
- Melting point
- 205 · 205-207 °C
- Boiling point
- 565 · 565.0±50.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 9.45 · 9.45±0.70(Predicted)
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Related reactions
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Compound notes
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