Metabolite 6'beta-Hydroxylovastatin
- Name
- 6'beta-Hydroxylovastatin
- Description
- Not Available
- Structure
Structure for 6'beta-Hydroxylovastatin
- Synonyms
- Not Available
- UNII
- 5533E53W0Y
- CAS number
- Not Available
- Weight
- Average: 420.546
Monoisotopic: 420.251188879 - Chemical Formula
- C24H36O6
- InChI Key
- FUCXPWLYQFERRA-QOPMPQMQSA-N
- InChI
- InChI=1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-,24+/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 (2S)-2-methylbutanoate
- 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@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.30455 predictedDeepCCS 1.0 (2019) [M+H]+ 185.03845 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.45383 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083637
- ChEMBL
- CHEMBL3544668
- ZINC
- ZINC000038939632
- Predicted Properties
Property Value Source Water Solubility 0.0454 mg/mL ALOGPS logP 2.91 ALOGPS logP 2.59 Chemaxon logS -4 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 114.74 m3·mol-1 Chemaxon Polarizability 46.76 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