Metabolite 1β-hydroxy-testosterone
- Name
- 1β-hydroxy-testosterone
- 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
- LUWKGSHFDJJDAJ-CHCPTJJASA-N
- InChI
- InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15?,16-,17+,18-,19-/m0/s1
- IUPAC Name
- (1S,9R,9aR,11aS)-1,9-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@]12CCC3C(CCC4=CC(=O)C[C@@H](O)[C@]34C)C1CC[C@@H]2O
- Reactions
- Testosterone 1β-hydroxy-testosterone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.26915 predictedDeepCCS 1.0 (2019) [M+H]+ 175.62715 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.93773 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0895 mg/mL ALOGPS logP 2.12 ALOGPS logP 2.29 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.44 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 85.79 m3·mol-1 Chemaxon Polarizability 34.71 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