Metabolite 5-OH-seratrodast
- Name
- 5-OH-seratrodast
- Description
- Not Available
- Structure
Structure for 5-OH-seratrodast
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 370.445
Monoisotopic: 370.178023937 - Chemical Formula
- C22H26O5
- InChI Key
- AQWOADAKGYZHIB-KRWDZBQOSA-N
- InChI
- InChI=1S/C22H26O5/c1-14-18(13-23)21(26)15(2)20(22(14)27)17(16-9-5-3-6-10-16)11-7-4-8-12-19(24)25/h3,5-6,9-10,17,23H,4,7-8,11-13H2,1-2H3,(H,24,25)/t17-/m0/s1
- IUPAC Name
- (7S)-7-[4-(hydroxymethyl)-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-7-phenylheptanoic 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([H])C([H])=C1[H])C1=C(C(=O)C(=C(C1=O)C([H])([H])[H])C([H])([H])O)C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.04771 predictedDeepCCS 1.0 (2019) [M+H]+ 198.88673 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.00789 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00671 mg/mL ALOGPS logP 2.79 ALOGPS logP 4.09 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 4.3 Chemaxon pKa (Strongest Basic) -2.8 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 9 Chemaxon Refractivity 104.15 m3·mol-1 Chemaxon Polarizability 40.76 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon