Metabolite 4'-OH-seratrodast
- Name
- 4'-OH-seratrodast
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 370.445
Monoisotopic: 370.178023937 - Chemical Formula
- C22H26O5
- InChI Key
- RCTPAQGTCLHAJU-SFHVURJKSA-N
- InChI
- InChI=1S/C22H26O5/c1-13-14(2)22(27)20(15(3)21(13)26)18(7-5-4-6-8-19(24)25)16-9-11-17(23)12-10-16/h9-12,18,23H,4-8H2,1-3H3,(H,24,25)/t18-/m0/s1
- IUPAC Name
- (7S)-7-(4-hydroxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
- SMILES
- [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C(C(=O)C(=C(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
- Reactions
- Seratrodast 4'-OH-seratrodast
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.30666 predictedDeepCCS 1.0 (2019) [M+H]+ 202.20207 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.22906 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00578 mg/mL ALOGPS logP 3.05 ALOGPS logP 5.07 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 4.22 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 104.35 m3·mol-1 Chemaxon Polarizability 40.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon