Metabolite 5,6-epoxy-3-alpha-isopravastatin
- Name
- 5,6-epoxy-3-alpha-isopravastatin
- Description
- Not Available
- Structure
Structure for 5,6-epoxy-3-alpha-isopravastatin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 440.533
Monoisotopic: 440.241018119 - Chemical Formula
- C23H36O8
- InChI Key
- YOXYMSHIZSPSMG-SXVHTQIHSA-N
- InChI
- InChI=1S/C23H36O8/c1-4-11(2)23(29)31-18-10-19-22(30-19)16-9-17(26)12(3)15(21(16)18)6-5-13(24)7-14(25)8-20(27)28/h9,11-16,18-19,21-22,24-26H,4-8,10H2,1-3H3,(H,27,28)/t11-,12+,13+,14+,15-,16?,18-,19?,21+,22?/m0/s1
- IUPAC Name
- (3R,5R)-7-[(3S,3aR,4R,5R)-6-hydroxy-5-methyl-3-{[(2S)-2-methylbutanoyl]oxy}-1aH,2H,3H,3aH,4H,5H,7aH,7bH-naphtho[1,2-b]oxiren-4-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- [H][C@]12[C@H](CC3OC3C1C=C(O)[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.858 predictedDeepCCS 1.0 (2019) [M+H]+ 219.12317 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.93762 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.291 mg/mL ALOGPS logP 1.21 ALOGPS logP 1.31 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 4.17 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 136.82 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 112.65 m3·mol-1 Chemaxon Polarizability 46.87 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