(3beta,5beta,16beta,17beta)-17-Methylandrostane-3,16,17-triol
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Basic information
- CAS
923572-10-5- Standard SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](O)[C@]2(C)O- InChIKey
BFCTXQRHIFIDPO-GMTIDWLKSA-N- Molecular formula
- C20H34O3
- Average molar mass
- 322.5 g/mol
- Monoisotopic mass
- 322.25079494
Names & identifiers
- Preferred name
- (3beta,5beta,16beta,17beta)-17-Methylandrostane-3,16,17-triol
- IUPAC
- (3S,5R,8R,9S,10S,13S,14S,16S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
- English name
- 17-Methyl-
- Molecular formula
- C20H34O3
- Molecular weight
- 322.48
Names & synonyms
923572-10-5(3beta,5beta,16beta,17beta)-17-Methylandrostane-3,16,17-triol(3S,5R,8R,9S,10S,13S,14S,16S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol17-Methyl-5beta-androstane-3beta,16beta,17beta-triolDTXSID0085799517alpha-Methyl-5beta-androstane-3beta,16beta,17beta-triol17-Methyl-5β-androstane-3β,16β,17β-triolAndrostane-3,16,17-triol, 17-methyl-, (3β,5β,16β,17β)-
Database identifiers
- CAS
923572-10-5- PubChem CID
- 71750108
- DTXSID
DTXSID00857995
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 493
Physicochemical properties
- Boiling point
- 438.482 · 438.482±15.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.608 · 14.608±0.70(predicted)
Chemistry & industry
Applications
UsesA metabolite of 17α-Methyltestosterone (M326400).
Related reactions
0 records
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Compound notes
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