(5Beta)pregnane-3,11,20-trione
Basic information
- CAS
1474-68-6- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C- InChIKey
AHRWWYGWQKBKBF-PCHYHQBZSA-N- Molecular formula
- C21H30O3
- Average molar mass
- 330.5 g/mol
- Monoisotopic mass
- 330.21949481
Overview
RN given refers to (5beta)-isomer; structure
Names & identifiers
- Preferred name
- (5Beta)pregnane-3,11,20-trione
- IUPAC
- (5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
- English name
- 5β-Pregna-3,11,20-trione
- Molecular formula
- C21H30O3
- Molecular weight
- 330.46
Names & synonyms
1474-68-6U-1373RefChem:906197(5Beta)pregnane-3,11,20-trione(5 beta)-pregnane-3,11,20-trioneU 1373Pregnane-3,11,20-trione5beta-Pregna-3,11,20-trione(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione5-beta-Pregnane-3,11,20-trione(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyldodecahydro-1H-cyclopenta[a]phenanthrene-3,11(2H,4H)-dione(5beta)-Pregnane-3,11,20-trione
Show more names
Alfaxalone impurity5β-Pregna-3,11,20-trionePregnane-3,11,20-trione, (5β)-
5.beta.-Pregnane-3,11,20-trionePregnane-3,11,20-trione, (5.beta.)-SCHEMBL54934525b-pregnane-3,11,20-trionePregnane-3,11,20-trione #DTXSID709331195beta-Pregnane-3,11,20-trioneAKOS030504188
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 608
Physicochemical properties
- Melting point
- 152 · 152-156 °C
- Boiling point
- 466.5 · 466.5±45.0 °C(Predicted)
- Density
- 1.107 · 1.107±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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