4-Pregnene-20,21-diol-3,11-dione, (20R)-
Basic information
- CAS
600-69-1- Standard SMILES
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CO- InChIKey
UJDLFLAJWMSLEB-GVTHINQKSA-N- Molecular formula
- C21H30O4
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.21440943
Names & identifiers
- Preferred name
- 4-Pregnene-20,21-diol-3,11-dione, (20R)-
- IUPAC
- (8S,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
- English name
- 20β,21-Dihydroxypregna-4-ene-3,11-dione
- Molecular formula
- C21H30O4
- Molecular weight
- 346.46
Names & synonyms
UNII-7J3A0YK2NA7J3A0YK2NA4-Pregnene-20,21-diol-3,11-dione, (20R)-Pregn-4-ene-3,11-dione, 20,21-dihydroxy-, (20R)-600-69-1Pregn-4-ene-3,11-dione, 20alpha,21-dihydroxy-(20R)-4-pregnene-20,21-diol-3,11-dioneQ27268380PREGN-4-ENE-3,11-DIONE, 20.ALPHA.,21-DIHYDROXY-Pregn-4-ene-20,21-diol-3,11-dione20β,21-Dihydroxypregna-4-ene-3,11-dione(20R)-20,21-Dihydroxypregn-4-ene-3,11-dione
Show more names
Pregn-4-ene-3,11-dione, 20,21-dihydroxy-, (20R)- (9CI)
Database identifiers
- CAS
600-69-1- PubChem CID
- 13367709
- UNII
- 7J3A0YK2NA
- Nikkaji
- J6.801B
Properties
Computed structural properties
- XLogP
- 1.6
- 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
- 638
Physicochemical properties
- Melting point
- 223.5 · 223.5-224.5 °C
- Boiling point
- 550.251 · 550.251±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.219 · 1.219±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.153 · 14.153±0.20(predicted)
- FDA UNII
- 7 J3A0YK2NA · 7J3A0YK2NA
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…