Metabolite ortho-hydroxyatorvastatin lactone
- Name
- ortho-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
- CZBPKFICAYVHHM-UHFFFAOYSA-N
- InChI
- InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
- IUPAC Name
- 7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
- Reactions
- Atorvastatin ortho-hydroxyatorvastatin
- ortho-hydroxyatorvastatin ortho-hydroxyatorvastatin lactone
- ortho-hydroxyatorvastatin ortho-hydroxyatorvastatin glucuronide
- Atorvastatin ortho-hydroxyatorvastatin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 248.0059053 predictedDarkChem Lite v0.1.0 [M-H]- 248.0059053 predictedDarkChem Lite v0.1.0 [M-H]- 223.95952 predictedDeepCCS 1.0 (2019) [M-H]- 223.95952 predictedDeepCCS 1.0 (2019) [M+H]+ 247.3202053 predictedDarkChem Lite v0.1.0 [M+H]+ 247.3202053 predictedDarkChem Lite v0.1.0 [M+H]+ 226.35509 predictedDeepCCS 1.0 (2019) [M+H]+ 226.35509 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.9627053 predictedDarkChem Lite v0.1.0 [M+Na]+ 245.9627053 predictedDarkChem Lite v0.1.0 [M+Na]+ 232.26657 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.26657 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 169599
- Predicted Properties
Property Value Source Water Solubility 0.00429 mg/mL ALOGPS logP 4.33 ALOGPS logP 6.46 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.26 Chemaxon pKa (Strongest Basic) -0.51 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 135.51 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 160.93 m3·mol-1 Chemaxon Polarizability 61.04 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