Metabolite 6-epi-pravastatin
- Name
- 6-epi-pravastatin
- Description
- Not Available
- Structure
Structure for 6-epi-pravastatin
- Synonyms
- Not Available
- UNII
- R76ZW7E32P
- CAS number
- Not Available
- Weight
- Average: 424.534
Monoisotopic: 424.246103499 - Chemical Formula
- C23H36O7
- InChI Key
- TUZYXOIXSAXUGO-PZSHMICQSA-N
- InChI
- InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1
- IUPAC Name
- (3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-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](C[C@@H](O)C=C1C=C[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]- 208.95735 predictedDeepCCS 1.0 (2019) [M+H]+ 211.23866 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.97908 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8246548
- ChEMBL
- CHEMBL3544781
- ZINC
- ZINC000005651381
- Predicted Properties
Property Value Source Water Solubility 0.242 mg/mL ALOGPS logP 2.23 ALOGPS logP 1.65 Chemaxon logS -3.2 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 113.6 m3·mol-1 Chemaxon Polarizability 46.07 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