Metabolite 3-keto-5,6-diol pravastatin
- Name
- 3-keto-5,6-diol pravastatin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 456.532
Monoisotopic: 456.235932739 - Chemical Formula
- C23H36O9
- InChI Key
- VKSSPFIYGDONNR-AKRQAXCHSA-N
- InChI
- InChI=1S/C23H36O9/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/h9,11-15,18-19,21-22,24-25,27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,18-,19-,21+,22?/m0/s1
- IUPAC Name
- (3R,5R)-7-[(1R,2R,6S,8S,8aR)-5,6-dihydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-3-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- [H][C@]12[C@H](C[C@H](O)C(O)C1=CC(=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]- 208.87718 predictedDeepCCS 1.0 (2019) [M+H]+ 211.05121 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.85327 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.36 mg/mL ALOGPS logP 0.42 ALOGPS logP 0.37 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 4.21 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 161.59 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 114.49 m3·mol-1 Chemaxon Polarizability 47.48 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