Metabolite 17beta-Ethinylestradiol
- Name
- 17beta-Ethinylestradiol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- II522L1IMZ
- CAS number
- 4717-38-8
- Weight
- Average: 296.41
Monoisotopic: 296.177630013 - Chemical Formula
- C20H24O2
- InChI Key
- BFPYWIDHMRZLRN-SWBPCFCJSA-N
- InChI
- InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1
- IUPAC Name
- (1S,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
- SMILES
- [H][C@@]12CC[C@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
- Reactions
- Mestranol 17beta-Ethinylestradiol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.49751 predictedDeepCCS 1.0 (2019) [M+H]+ 183.65923 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.57175 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 128584
- ChEMBL
- CHEMBL1628202
- ZINC
- ZINC000005530019
- Predicted Properties
Property Value Source Water Solubility 0.00677 mg/mL ALOGPS logP 3.63 ALOGPS logP 3.9 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 10.33 Chemaxon pKa (Strongest Basic) -1.7 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 0 Chemaxon Refractivity 87.37 m3·mol-1 Chemaxon Polarizability 34.59 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