Metabolite 6-beta-hydroxytestosterone
- Name
- 6-beta-hydroxytestosterone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2GJX0P354Z
- CAS number
- Not Available
- Weight
- Average: 304.4238
Monoisotopic: 304.203844762 - Chemical Formula
- C19H28O3
- InChI Key
- XSEGWEUVSZRCBC-ZVBLRVHNSA-N
- InChI
- InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/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,5R,9aR,9bS,11aS)-1,5-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][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)CC[C@]12C
- Reactions
- Testosterone 6-beta-hydroxytestosterone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.727162 predictedDarkChem Lite v0.1.0 [M-H]- 180.666262 predictedDarkChem Lite v0.1.0 [M-H]- 177.10661 predictedDeepCCS 1.0 (2019) [M+H]+ 181.000362 predictedDarkChem Lite v0.1.0 [M+H]+ 181.296262 predictedDarkChem Lite v0.1.0 [M+H]+ 179.04 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.005362 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.215262 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.22372 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0006259
- KEGG Compound
- C14497
- ChemSpider
- 58987
- BindingDB
- 224815
- ChEBI
- 34477
- ChEMBL
- CHEMBL2074878
- ZINC
- ZINC000005764534
- Predicted Properties
Property Value Source Water Solubility 0.0952 mg/mL ALOGPS logP 2.09 ALOGPS logP 2.13 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.55 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 85.95 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