Metabolite 3beta-Hydroxydesogestrel
- Name
- 3beta-Hydroxydesogestrel
- Description
- Not Available
- Structure
- Synonyms
- 3b-hydroxydesogestrel
- UNII
- G08T10WRV0
- CAS number
- 70805-85-5
- Weight
- Average: 326.4724
Monoisotopic: 326.224580204 - Chemical Formula
- C22H30O2
- InChI Key
- ZMLDTNLDYRJTAZ-GDLCRWSOSA-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-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,7S,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 3beta-Hydroxydesogestrel
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.8867696 predictedDarkChem Lite v0.1.0 [M-H]- 190.2147696 predictedDarkChem Lite v0.1.0 [M-H]- 190.3081696 predictedDarkChem Lite v0.1.0 [M-H]- 189.8867696 predictedDarkChem Lite v0.1.0 [M-H]- 190.2147696 predictedDarkChem Lite v0.1.0 [M-H]- 190.3081696 predictedDarkChem Lite v0.1.0 [M-H]- 181.40372 predictedDeepCCS 1.0 (2019) [M-H]- 181.40372 predictedDeepCCS 1.0 (2019) [M+H]+ 189.7189696 predictedDarkChem Lite v0.1.0 [M+H]+ 190.5991696 predictedDarkChem Lite v0.1.0 [M+H]+ 190.0485696 predictedDarkChem Lite v0.1.0 [M+H]+ 189.7189696 predictedDarkChem Lite v0.1.0 [M+H]+ 190.5991696 predictedDarkChem Lite v0.1.0 [M+H]+ 190.0485696 predictedDarkChem Lite v0.1.0 [M+H]+ 183.79927 predictedDeepCCS 1.0 (2019) [M+H]+ 183.79927 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.9675696 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.6594696 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.7688696 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.9675696 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.6594696 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.7688696 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.7118 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.7118 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060755
- ChemSpider
- 8034247
- 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 38.73 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