Metabolite 2alpha-hydroxytestosterone
- Name
- 2alpha-hydroxytestosterone
- Description
- Not Available
- Structure
Structure for 2alpha-hydroxytestosterone
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 304.43
Monoisotopic: 304.203844762 - Chemical Formula
- C19H28O3
- InChI Key
- ZOIPFFUVGMVQGE-DTQPDNRZSA-N
- InChI
- InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1
- IUPAC Name
- (1S,3aS,3bR,8R,9aR,9bS,11aS)-1,8-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])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)[C@]([H])(O)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]- 181.1538521 predictedDarkChem Lite v0.1.0 [M-H]- 161.75957 predictedDeepCCS 1.0 (2019) [M+H]+ 180.8190521 predictedDarkChem Lite v0.1.0 [M+H]+ 163.65399 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.7752521 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.84087 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10337028
- ChEBI
- 83025
- ZINC
- ZINC000118914294
- Predicted Properties
Property Value Source Water Solubility 0.0862 mg/mL ALOGPS logP 2.18 ALOGPS logP 2.49 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.38 Chemaxon pKa (Strongest Basic) -0.88 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 85.92 m3·mol-1 Chemaxon Polarizability 34.9 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