Metabolite 6'-beta-Hydroxysimvastatin
- Name
- 6'-beta-Hydroxysimvastatin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 5KRT0D2FNQ
- CAS number
- Not Available
- Weight
- Average: 434.573
Monoisotopic: 434.266838944 - Chemical Formula
- C25H38O6
- InChI Key
- WJKSTNFUSXHVRJ-ZEUMIXTGSA-N
- InChI
- InChI=1S/C25H38O6/c1-6-24(3,4)23(28)31-20-14-25(5,29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3/t15-,17+,18+,19-,20-,22-,25+/m0/s1
- IUPAC Name
- (1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
- SMILES
- [H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])=C([H])C3=C([H])[C@](O)(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H]
- Reactions
- Simvastatin 6'-beta-Hydroxysimvastatin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 215.3470351 predictedDarkChem Lite v0.1.0 [M+H]+ 213.1437351 predictedDarkChem Lite v0.1.0 - External Links
- ChemSpider
- 32697850
- ChEMBL
- CHEMBL3544841
- ZINC
- ZINC000022061219
- Predicted Properties
Property Value Source Water Solubility 0.0244 mg/mL ALOGPS logP 3.39 ALOGPS logP 3.15 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.41 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.06 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 119.24 m3·mol-1 Chemaxon Polarizability 48.49 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 Yes Chemaxon