Basic information
- CAS
595-71-1- Standard SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@]12O- InChIKey
XKCAPZYNIKDWOX-VLWQACTDSA-N- Molecular formula
- C21H30O4
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.21440943
Names & identifiers
- Preferred name
- 14alpha-Hydroxydeoxycorticosterone
- IUPAC
- (8R,9S,10R,13R,14R,17S)-14-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
- English name
- 14,21-Dihydroxypregn-4-ene-3,20-dione
- Molecular formula
- C21H30O4
- Molecular weight
- 346.46
Names & synonyms
14.alpha.-Hydroxydeoxycorticosterone595-71-114,21-Dihydroxypregn-4-ene-3,20-dionePregn-4-ene-3,20-dione, 14,21-dihydroxy-14a,21-hydroxyprogesteroneDTXSID50974909NSC9731XKCAPZYNIKDWOX-VLWQACTDSA-NNSC-9731Pregn-4-ene-3, 14,21-dihydroxy-14,21-Dihydroxypregn-4-ene-3,20-dione #14Alpha,21-dihydroxypregn-4-ene-3,20-dione
Show more names
14α-HydroxydeoxycorticosteronePregn-4-ene-3,20-dione, 14,21-dihydroxy- (8CI,9CI)
Database identifiers
- CAS
595-71-1- PubChem CID
- 222804
- DTXSID
DTXSID50974909- Nikkaji
- J128.018J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 652
Physicochemical properties
- Melting point
- 175 · 175-176 °C(Solv: methanol (67-56-1))
- Boiling point
- 522.8 · 522.8±50.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 12.98 · 12.98±0.10(Predicted)
Chemistry & industry
Suppliers1 total
虞城县药扬技术服务部17739007752 17324281842 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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