Metabolite 3''-Hydroxylovastatin
- Name
- 3''-Hydroxylovastatin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- SS6V28N3N8
- CAS number
- Not Available
- Weight
- Average: 406.519
Monoisotopic: 406.235538815 - Chemical Formula
- C23H34O6
- InChI Key
- ICHHXFCJBZGEMY-IIAHBEPISA-N
- InChI
- InChI=1S/C23H34O6/c1-13-8-16-5-4-14(2)19(7-6-18-11-17(25)12-22(27)28-18)23(16)20(9-13)29-21(26)10-15(3)24/h4-5,8,13-15,17-20,23-25H,6-7,9-12H2,1-3H3/t13-,14-,15?,17+,18+,19-,20-,23-/m0/s1
- IUPAC Name
- (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 3-hydroxybutanoate
- SMILES
- CC(O)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
- Reactions
- Lovastatin 3''-Hydroxylovastatin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.51524 predictedDeepCCS 1.0 (2019) [M+H]+ 197.58835 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.32875 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8041744
- Predicted Properties
Property Value Source Water Solubility 0.0851 mg/mL ALOGPS logP 2.4 ALOGPS logP 2.05 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 14.79 Chemaxon pKa (Strongest Basic) -2.6 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 110.2 m3·mol-1 Chemaxon Polarizability 44.62 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