Metabolite Rosuvastatin 5 S-lactone
- Name
- Rosuvastatin 5 S-lactone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 459.49
Monoisotopic: 459.126420157 - Chemical Formula
- C22H22FN3O5S
- InChI Key
- MSHRTLJOXFXLIV-MDZDMXLPSA-N
- InChI
- InChI=1S/C22H22FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-13,27H,1-4H3/b10-9+
- IUPAC Name
- N-[4-(4-fluorophenyl)-5-[(E)-2-(4-hydroxy-2-oxo-2H-pyran-6-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
- SMILES
- CC(C)C1=C(\C=C\C2=CC(O)=CC(=O)O2)C(=NC(=N1)N(C)S(C)(=O)=O)C1=CC=C(F)C=C1
- Reactions
- Rosuvastatin Rosuvastatin 5 S-lactone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.57909 predictedDeepCCS 1.0 (2019) [M+H]+ 201.97466 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.88716 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0187 mg/mL ALOGPS logP 3.66 ALOGPS logP 3.43 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 7.32 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 109.69 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 120.95 m3·mol-1 Chemaxon Polarizability 45.78 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 No Chemaxon