Metabolite Etonogestrel sulfate
- Name
- Etonogestrel sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 432.62
Monoisotopic: 432.233430813 - Chemical Formula
- C25H36O4S
- InChI Key
- XPFFKJZMWPWGPI-PKNGDCBJSA-N
- InChI
- InChI=1S/C25H36O4S/c1-6-24-15-17(5)23-20-11-9-19(29-30(27,28)16(3)4)14-18(20)8-10-21(23)22(24)12-13-25(24,26)7-2/h2,14,16,19-23,26H,5-6,8-13,15H2,1,3-4H3/t19?,20-,21-,22-,23+,24-,25-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl propane-2-sulfonate
- SMILES
- [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(OS(=O)(=O)C(C)C)C=C3CC[C@@]21[H]
- Reactions
- Etonogestrel Etonogestrel sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.18944 predictedDeepCCS 1.0 (2019) [M+H]+ 207.08487 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.77252 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00472 mg/mL ALOGPS logP 3.25 ALOGPS logP 4.2 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 17.99 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 119.42 m3·mol-1 Chemaxon Polarizability 49.12 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