Basic information
- CAS
565-96-8- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C- InChIKey
XHCCPSKYYJBSAA-ZOVJPLRPSA-N- Molecular formula
- C21H32O3
- Average molar mass
- 332.5 g/mol
- Monoisotopic mass
- 332.23514488
Names & identifiers
- Preferred name
- Pregnane-3,20-dione, 11-hydroxy-, (5alpha,11alpha)-
- IUPAC
- (5S,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
- English name
- 11α-Hydroxy-5α-pregnane-3,20-dione
- Molecular formula
- C21H32O3
- Molecular weight
- 332.48
Names & synonyms
565-96-811.alpha.-Hydroxyallopregnane-3,20-dione11?-Hydroxyallopregnane-3,20-dioneMLS002638103Pregnane-3,20-dione, 11-hydroxy-, (5.alpha.,11.alpha.)-11-Hydroxypregnane-3,20-dione #11alpha-Hydroxyallopregnane-3,20-dione5.alpha.-Pregnane-3,20-dione, 11.alpha.-hydroxy-CHEMBL3391728NSC9734XHCCPSKYYJBSAA-ZOVJPLRPSA-NNSC-9734
Show more names
11α-Hydroxyallopregnane-3,20-dione
11a-hydroxy-5a-pregnan-3,20-dioneFH16605611'- Hydroxyallopregnane- 3, 20- dione5.alpha.-Pregnane-3, 11.alpha.-hydroxy-11.alpha.-Hydroxy-5.alpha.-pregnane-3,20-dionePregnane-3, 11-hydroxy-, (5.alpha.,11.alpha.)-
Database identifiers
- CAS
565-96-8- PubChem CID
- 222807
- ChEMBL
CHEMBL3391728- Nikkaji
- J128.949G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 569
Physicochemical properties
- Melting point
- 193 · 193-195 °C
- Boiling point
- 468.1 · 468.1±45.0 °C(Predicted)
- Density
- 1.208 g/cm3 · 1.208 g/cm3
- pka
- 14.66 · 14.66±0.70(Predicted)
Chemistry & industry
Applications
Uses11α-Hydroxyallopregnane-3,20-dione is a monoform intermediate and byproduct in the transformation pathway of the progesterone by Rhizopus nigricans.
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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