Metabolite Triol pravastatin
- Name
- Triol pravastatin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 458.548
Monoisotopic: 458.251582804 - Chemical Formula
- C23H38O9
- InChI Key
- WELRIRULFRCLGJ-SZKHFFEUSA-N
- InChI
- InChI=1S/C23H38O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-16,18-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,16?,18-,19-,21+,22?/m0/s1
- IUPAC Name
- (3R,5R)-7-[(1R,2R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- [H][C@]12[C@H](C[C@H](O)C(O)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
- Pravastatin Triol pravastatin
- Triol pravastatin 3-keto-5,6-diol pravastatin
- Pravastatin Triol pravastatin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.78413 predictedDeepCCS 1.0 (2019) [M+H]+ 212.02255 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.76656 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 56710
- Predicted Properties
Property Value Source Water Solubility 1.51 mg/mL ALOGPS logP 0.15 ALOGPS logP 0.15 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 4.17 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 164.75 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 116.16 m3·mol-1 Chemaxon Polarizability 48.79 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon