Metabolite 16beta-hydroxytestosterone
- Name
- 16beta-hydroxytestosterone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 304.43
Monoisotopic: 304.203844762 - Chemical Formula
- C19H28O3
- InChI Key
- YMCWOAZGWMZGQT-KYQPOWKGSA-N
- InChI
- InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1
- IUPAC Name
- (1R,2S,3aS,3bR,9aR,9bS,11aS)-1,2-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])(O)C([H])([H])[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
- Testosterone 16beta-hydroxytestosterone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.3930521 predictedDarkChem Lite v0.1.0 [M-H]- 169.61009 predictedDeepCCS 1.0 (2019) [M+H]+ 181.4459521 predictedDarkChem Lite v0.1.0 [M+H]+ 171.46983 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.2747521 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.29776 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10337031
- ChEBI
- 83027
- ZINC
- ZINC000034723181
- Predicted Properties
Property Value Source Water Solubility 0.0997 mg/mL ALOGPS logP 1.98 ALOGPS logP 2.29 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 13.62 Chemaxon pKa (Strongest Basic) -3.2 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 85.79 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