17-Hydroxyandrostan-3-one 17-sulfate
Basic information
- CAS
20448-84-4- Standard SMILES
C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(OS(=O)(=O)O)CC[C@@H]12- InChIKey
KYVPWJSGFKNNLD-OJMPBKDZSA-N- Molecular formula
- C19H30O5S
- Average molar mass
- 370.5 g/mol
- Monoisotopic mass
- 370.18139523
Overview
RN given refers to (5beta,17beta)-isomer; RN for cpd without isomeric designation not available 8/88
Names & identifiers
- Preferred name
- 17-Hydroxyandrostan-3-one 17-sulfate
- IUPAC
- [(8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
- English name
- 17-hydroxyandrostan-3-one 17-sulfate
- Molecular formula
- C19H30O5S
- Molecular weight
- 370.51
Names & synonyms
17-HAOS17-Hydroxyandrostan-3-one 17-sulfate20448-84-4RefChem:7920217 beta-hydroxy-5 alpha-androstan-3-one 17-sulphate17beta-Hydroxy-5alpha-androstan-3-one 17-sulphateSCHEMBL3362624DTXSID709426253-Oxoandrostan-17-yl hydrogen sulfateAndrostan-3-one, 17-(sulfooxy)-, (5beta,17beta)-Androstan-3-one, 17-(sulfooxy)-, (5β,17β)- (9CI)
Database identifiers
- CAS
20448-84-4- PubChem CID
- 152305
- DTXSID
DTXSID70942625
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 668
Physicochemical properties
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- -3.49 · -3.49±0.18(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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