Metabolite 3alpha-Hydroxydesogestrel
- Name
- 3alpha-Hydroxydesogestrel
- Description
- Not Available
- Structure
- Synonyms
- 3a-hydroxydesogestrel
- UNII
- 5B0JZH6AB6
- CAS number
- 70805-84-4
- Weight
- Average: 326.4724
Monoisotopic: 326.224580204 - Chemical Formula
- C22H30O2
- InChI Key
- ZMLDTNLDYRJTAZ-JASYKLOUSA-N
- InChI
- InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1
- IUPAC Name
- (1R,3aS,3bS,7R,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-1,7-diol
- SMILES
- [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CC[C@@H](O)C=C3CC[C@@]21[H]
- Reactions
- Desogestrel 3alpha-Hydroxydesogestrel
- 3alpha-Hydroxydesogestrel Etonogestrel
- Desogestrel 3alpha-Hydroxydesogestrel
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.37476 predictedDeepCCS 1.0 (2019) [M-H]- 179.37476 predictedDeepCCS 1.0 (2019) [M+H]+ 181.27017 predictedDeepCCS 1.0 (2019) [M+H]+ 181.27017 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.29005 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.29005 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52084100
- Predicted Properties
Property Value Source Water Solubility 0.00816 mg/mL ALOGPS logP 2.97 ALOGPS logP 3.19 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 17.52 Chemaxon pKa (Strongest Basic) -1.3 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 38.37 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