Metabolite para-hydroxyatorvastatin lactone
- Name
- para-hydroxyatorvastatin lactone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 574.6392
Monoisotopic: 574.247915067 - Chemical Formula
- C33H35FN2O6
- InChI Key
- SOZOATLLFFVAPM-UHFFFAOYSA-N
- InChI
- InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
- IUPAC Name
- 7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- CC(C)C1=C(C(=O)NC2=CC=C(O)C=C2)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
- Reactions
- Atorvastatin para-hydroxyatorvastatin
- para-hydroxyatorvastatin para-hydroxyatorvastatin lactone
- para-hydroxyatorvastatin para-hydroxyatorvastatin glucuronide
- Atorvastatin para-hydroxyatorvastatin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 258.8997053 predictedDarkChem Lite v0.1.0 [M-H]- 258.8997053 predictedDarkChem Lite v0.1.0 [M-H]- 224.81606 predictedDeepCCS 1.0 (2019) [M-H]- 224.81606 predictedDeepCCS 1.0 (2019) [M+H]+ 259.2606053 predictedDarkChem Lite v0.1.0 [M+H]+ 259.2606053 predictedDarkChem Lite v0.1.0 [M+H]+ 227.15706 predictedDeepCCS 1.0 (2019) [M+H]+ 227.15706 predictedDeepCCS 1.0 (2019) [M+Na]+ 258.4465053 predictedDarkChem Lite v0.1.0 [M+Na]+ 258.4465053 predictedDarkChem Lite v0.1.0 [M+Na]+ 232.98436 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.98436 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 168285
- Predicted Properties
Property Value Source Water Solubility 0.00173 mg/mL ALOGPS logP 4.37 ALOGPS logP 5.08 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 4.31 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 132.02 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 160.18 m3·mol-1 Chemaxon Polarizability 61.27 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon