Basic information
- CAS
15114-79-1- Standard SMILES
CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
RWBRUCCWZPSBFC-HWSYHKBZSA-N- Molecular formula
- C21H32O2
- Average molar mass
- 316.5 g/mol
- Monoisotopic mass
- 316.24023026
Overview
20-hydroxypregn-4-en-3-one is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20. It is a 20-hydroxy steroid, a 3-oxo-Delta(4) steroid and a C21-steroid. It derives from a hydride of a pregnane.
Names & identifiers
- Preferred name
- 20-Hydroxypregn-4-en-3-one
- IUPAC
- (8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- English name
- 20 beta-dihydroprogesterone
- Molecular formula
- C21H32O2
- Molecular weight
- 316.48
Names & synonyms
20-Hydroxypregn-4-en-3-one20-dihydroprogesterone20-hydroxy-4-pregnen-3-oneCHEBI:36728RefChem:1064906DTXCID30810694DTXSID3086182315114-79-120 beta-dihydroprogesterone(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneSC 9417SCHEMBL891075
Show more names
RWBRUCCWZPSBFC-HWSYHKBZSA-NPregn-4-en-3-one, 20-hydroxy-LMST0203015220-dihydroprogesterone; 20-hydroxy-4-pregnen-3-oneQ27116940
Database identifiers
- CAS
15114-79-1- PubChem CID
- 161109
- ChEBI
CHEBI:36728- Nikkaji
- J436.909B
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 550
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Physicochemical properties
- Melting point
- 159 °C · 159 °C
- Boiling point
- 451.7 · 451.7±14.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- pka
- 15.05 · 15.05±0.20(Predicted)
Chemistry & industry
Suppliers1 total
虞城县药扬技术服务部17739007752 17324281842 · [email protected]
Additional notes
DefinitionChEBI: 20-hydroxypregn-4-en-3-one is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20. It is a C21-steroid, a 3-oxo-Delta(4) steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane.
Related reactions
1 records
Compound notes
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