Metabolite Ethinylestradiol-3-sulfate
- Name
- Ethinylestradiol-3-sulfate
- Description
- Not Available
- Structure
Structure for Ethinylestradiol-3-sulfate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 375.46
Monoisotopic: 375.127168595 - Chemical Formula
- C20H23O5S
- InChI Key
- WLGIWVFFGMPRLM-SLHNCBLASA-M
- InChI
- InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1
- IUPAC Name
- (1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfate
- SMILES
- [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS([O-])(=O)=O)C=C3
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.65707 predictedDeepCCS 1.0 (2019) [M+H]+ 190.98534 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.80708 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 0.00535 mg/mL ALOGPS logP 2.42 ALOGPS logP 1.75 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.66 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 96.24 m3·mol-1 Chemaxon Polarizability 39.71 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