Metabolite 6-OH-fluvastatin
- Name
- 6-OH-fluvastatin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 427.4653
Monoisotopic: 427.179501152 - Chemical Formula
- C24H26FNO5
- InChI Key
- WSYBZSUCJJHTIP-CLFQVBOOSA-N
- InChI
- InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1
- IUPAC Name
- (3S,5R,6E)-7-[3-(4-fluorophenyl)-6-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
- SMILES
- CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=C1C=C(O)C=C2)C1=CC=C(F)C=C1
- Reactions
- Fluvastatin 6-OH-fluvastatin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.3788857 predictedDarkChem Lite v0.1.0 [M-H]- 203.38551 predictedDeepCCS 1.0 (2019) [M+H]+ 222.4650857 predictedDarkChem Lite v0.1.0 [M+H]+ 205.78108 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.5993857 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.69359 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014037
- ChemSpider
- 30776731
- ZINC
- ZINC000095617672
- Predicted Properties
Property Value Source Water Solubility 0.0122 mg/mL ALOGPS logP 3.77 ALOGPS logP 3.52 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 4.54 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 102.92 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.84 m3·mol-1 Chemaxon Polarizability 44.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon