Metabolite 11β-hydroxy-testosterone
- Name
- 11β-hydroxy-testosterone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 304.4238
Monoisotopic: 304.203844762 - Chemical Formula
- C19H28O3
- InChI Key
- YQDZGFAYWGWSJK-UALLODJUSA-N
- InChI
- InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15-,16-,17?,18-,19-/m0/s1
- IUPAC Name
- (1S,9aR,10S,11aS)-1,10-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
- C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O
- Reactions
- Testosterone 11β-hydroxy-testosterone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.890862 predictedDarkChem Lite v0.1.0 [M-H]- 171.47946 predictedDeepCCS 1.0 (2019) [M+H]+ 178.208362 predictedDarkChem Lite v0.1.0 [M+H]+ 173.83745 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.554862 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.42458 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0012533
- ChemSpider
- 7993705
- Predicted Properties
Property Value Source Water Solubility 0.0905 mg/mL ALOGPS logP 1.81 ALOGPS logP 2.06 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.48 Chemaxon pKa (Strongest Basic) -2.8 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 86.02 m3·mol-1 Chemaxon Polarizability 34.67 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