Metabolite 15alpha-hydroxytestosterone
- Name
- 15alpha-hydroxytestosterone
- Description
- Not Available
- Structure
Structure for 15alpha-hydroxytestosterone
- Synonyms
- Not Available
- UNII
- T193O3374B
- CAS number
- Not Available
- Weight
- Average: 304.43
Monoisotopic: 304.203844762 - Chemical Formula
- C19H28O3
- InChI Key
- KYGUQDTWUBBBSD-MJVYMRHDSA-N
- InChI
- InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1
- IUPAC Name
- (1S,3S,3aS,3bR,9aR,9bS,11aS)-1,3-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H]O[C@@]1([H])C([H])([H])[C@]([H])(O)[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.583262 predictedDarkChem Lite v0.1.0 [M-H]- 180.644262 predictedDarkChem Lite v0.1.0 [M-H]- 166.01463 predictedDeepCCS 1.0 (2019) [M+H]+ 184.538262 predictedDarkChem Lite v0.1.0 [M+H]+ 186.098462 predictedDarkChem Lite v0.1.0 [M+H]+ 167.81982 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.038262 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.045962 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.32057 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C14649
- ChemSpider
- 216209
- ChEBI
- 34161
- ZINC
- ZINC000004743115
- Predicted Properties
Property Value Source Water Solubility 0.0913 mg/mL ALOGPS logP 1.87 ALOGPS logP 1.98 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.41 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 85.98 m3·mol-1 Chemaxon Polarizability 34.79 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon