Metabolite 16-hydroxy-desogestrel
- Name
- 16-hydroxy-desogestrel
- Description
- Not Available
- Structure
Structure for 16-hydroxy-desogestrel
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 326.48
Monoisotopic: 326.224580206 - Chemical Formula
- C22H30O2
- InChI Key
- QGTKZJGOIVJHGG-DVUPJZBUSA-N
- InChI
- InChI=1S/C22H30O2/c1-4-21-13-14(3)20-16-9-7-6-8-15(16)10-11-17(20)18(21)12-19(23)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,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-1,2-diol
- SMILES
- [H][C@@]12CC(O)[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.76112 predictedDeepCCS 1.0 (2019) [M+H]+ 185.67455 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.33281 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014449
- KEGG Compound
- C07629
- BindingDB
- 50423510
- ChEBI
- 4453
- ChEMBL
- CHEMBL1533
- PharmGKB
- PA449238
- Predicted Properties
Property Value Source Water Solubility 0.00893 mg/mL ALOGPS logP 3.48 ALOGPS logP 3.35 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 11.99 Chemaxon pKa (Strongest Basic) -3.4 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 97.1 m3·mol-1 Chemaxon Polarizability 38.47 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