Metabolite 17-Epiestriol
- Name
- 17-Epiestriol
- Description
- Not Available
- Structure
Structure for 17-Epiestriol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 288.3814
Monoisotopic: 288.172544634 - Chemical Formula
- C18H24O3
- InChI Key
- PROQIPRRNZUXQM-PNVOZDDCSA-N
- InChI
- InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
- IUPAC Name
- (1S,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol
- SMILES
- [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@]1([H])O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.30992 predictedDeepCCS 1.0 (2019) [M-H]- 164.30992 predictedDeepCCS 1.0 (2019) [M+H]+ 166.62563 predictedDeepCCS 1.0 (2019) [M+H]+ 166.62563 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.61526 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.61526 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 225189
- ChEBI
- 42156
- ChEMBL
- CHEMBL1232445
- ZINC
- ZINC000003881360
- PDBe Ligand
- E3O
- Wikipedia
- 17%CE%B1-Epiestriol
- Predicted Properties
Property Value Source Water Solubility 0.119 mg/mL ALOGPS logP 2.54 ALOGPS logP 2.67 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.33 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 81.27 m3·mol-1 Chemaxon Polarizability 32.95 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