Metabolite 3-alpha-isopravastatin
- Name
- 3-alpha-isopravastatin
- Description
- Not Available
- Structure
Structure for 3-alpha-isopravastatin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 424.534
Monoisotopic: 424.246103499 - Chemical Formula
- C23H36O7
- InChI Key
- IOVADOQIJHRIHU-MURVHARLSA-N
- InChI
- InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h6,10,13-14,16-18,20,22,24-26H,4-5,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16+,17+,18-,20-,22-/m0/s1
- IUPAC Name
- (3R,5R)-7-[(1R,2R,8S,8aR)-3-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- [H][C@]12[C@H](CCC=C1C=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]- 211.32478 predictedDeepCCS 1.0 (2019) [M+H]+ 213.49547 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.36633 predictedDeepCCS 1.0 (2019) - External Links
- ZINC
- ZINC000141412815
- Predicted Properties
Property Value Source Water Solubility 0.117 mg/mL ALOGPS logP 2.68 ALOGPS logP 2.2 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.21 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.29 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 114.1 m3·mol-1 Chemaxon Polarizability 46.28 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