Basic information
- CAS
20998-18-9- Standard SMILES
C[C@]12C(=CC[C@@H]3[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]31)C[C@@H](O)C[C@@H]2O- InChIKey
WWUWPHTVCBJAFV-DYXPHYEZSA-N- Molecular formula
- C19H28O3
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.20384476
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-Hydroxydehydroepiandrosterone
- IUPAC
- (1S,3R,8R,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
- English name
- 1-hydroxydehydroepiandrosterone
- Molecular formula
- C19H28O3
- Molecular weight
- 304.42
Names & synonyms
1-OH-Dhas20998-18-91-HydroxydehydroepiandrosteroneRefChem:760331alpha-Hydroxydehydroepiandrosterone1alpha,3beta-dihydroxyandrost-5-en-17-one(1S,3R,8R,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-oneSCHEMBL2677240DTXSID00943302WWUWPHTVCBJAFV-DYXPHYEZSA-N1,3-dihydroxyandrost-5-en-17-one1alpha-hydroxy-dehydroepiandrosterone
Show more names
PEFC-0011α-Hydroxy-DehydroepiandrosteroneAndrost-5-en-17-one, 1,3-dihydroxy-, (1α,3β)-
Androst-5-en-17-one, 1,3-dihydroxy-, (1alpha,3beta)-
Database identifiers
- CAS
20998-18-9- PubChem CID
- 167955
- DTXSID
DTXSID00943302- Nikkaji
- J472.091A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 539
Physicochemical properties
- Melting point
- 271 · 271-273 °C(Solvent: Methanol)
- Boiling point
- 471.402 · 471.402±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.194 · 1.194±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.56 · 14.560±0.70(predicted)
Chemistry & industry
Suppliers1 total
南京美韬医药科技有限公司[email protected] · [email protected]
Related reactions
6 records
Compound notes
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