Metabolite 6-alpha-hydroxydesogestrel
- Name
- 6-alpha-hydroxydesogestrel
- Description
- Not Available
- Structure
Structure for 6-alpha-hydroxydesogestrel
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 326.4724
Monoisotopic: 326.224580204 - Chemical Formula
- C22H30O2
- InChI Key
- GHFIULBLMLVLDK-GDLCRWSOSA-N
- InChI
- InChI=1S/C22H30O2/c1-4-21-13-14(3)20-16-9-7-6-8-15(16)19(23)12-17(20)18(21)10-11-22(21,24)5-2/h2,8,16-20,23-24H,3-4,6-7,9-13H2,1H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5S,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,5-diol
- SMILES
- [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3[C@@H](O)C[C@@]21[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.80695 predictedDeepCCS 1.0 (2019) [M+H]+ 178.89249 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.76665 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00904 mg/mL ALOGPS logP 3.26 ALOGPS logP 3.19 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 17.99 Chemaxon pKa (Strongest Basic) -0.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 97.25 m3·mol-1 Chemaxon Polarizability 38.48 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