Pregn-5-ene-3,20-dione
Basic information
- CAS
1236-09-5- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
MNRHZPCIEGLWGK-LEKSSAKUSA-N- Molecular formula
- C21H30O2
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.2245802
Overview
Pregn-5-ene-3,20-dione is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a 3-oxo-Delta(5)-steroid and a C21-steroid. It derives from a hydride of a pregnane.
Names & identifiers
- Preferred name
- Pregn-5-ene-3,20-dione
- IUPAC
- (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- English name
- pregn-5-ene-3,20-dione
- Molecular formula
- C21H30O2
- Molecular weight
- 314.46
Names & synonyms
Pregn-5-ene-3,20-dione5-Pregnene-3,20-dione1236-09-5CHEBI:63837DTXSID801318941RefChem:175824DTXCID401744453(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one5-Pregnen-3,20-dioneNSC 12875BRN 3102499NSC12875
Show more names
Pregn-5-ene-3,20-dione (6CI,7CI,8CI,9CI)
NSC-12875SCHEMBL4618058CHEMBL1743202MNRHZPCIEGLWGK-LEKSSAKUSA-NLMST02030299NS00006305Q27132841
Database identifiers
- CAS
1236-09-5- PubChem CID
- 150901
- DTXSID
DTXSID801318941- ChEMBL
CHEMBL1743202- ChEBI
CHEBI:63837- Nikkaji
- J67.033B
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 589
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 181 °C · 181 °C
- Boiling point
- 440.1 · 440.1±45.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Additional notes
DefinitionChEBI: A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…