Metabolite 2-hydroxydesogestrel
- Name
- 2-hydroxydesogestrel
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 326.48
Monoisotopic: 326.224580206 - Chemical Formula
- C22H30O2
- InChI Key
- OAJXJBAOKDVIQW-KSVDVDHBSA-N
- InChI
- InChI=1S/C22H30O2/c1-4-16-13(3)20-17(18-10-11-22(24,5-2)21(16)18)9-7-14-6-8-15(23)12-19(14)20/h2,6,15-21,23-24H,3-4,7-12H2,1H3/t15?,16-,17+,18+,19+,20+,21?,22+/m1/s1
- IUPAC Name
- (1S,3aS,3bS,9aR,9bS,11S)-11-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,8-diol
- SMILES
- [H][C@@]12CC[C@@](O)(C#C)C1[C@H](CC)C(=C)[C@]1([H])[C@@]3([H])CC(O)CC=C3CC[C@@]21[H]
- Reactions
- Desogestrel 2-hydroxydesogestrel
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.16814 predictedDeepCCS 1.0 (2019) [M+H]+ 182.30942 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.93678 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00834 mg/mL ALOGPS logP 3.13 ALOGPS logP 2.94 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 17.41 Chemaxon pKa (Strongest Basic) -1.2 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 97.55 m3·mol-1 Chemaxon Polarizability 38.5 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