Metabolite SCH 488128
- Name
- SCH 488128
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- E575Y24YTQ
- CAS number
- Not Available
- Weight
- Average: 585.557
Monoisotopic: 585.181037844 - Chemical Formula
- C30H29F2NO9
- InChI Key
- MPXLJVWGRVISEQ-FYYOBYOJSA-N
- InChI
- InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24-,25-,26+,27-,30?/m1/s1
- IUPAC Name
- (2R,3R,4R,5S)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@H]1[C@H](O)C(O[C@@H](CC[C@@H]2[C@H](N(C2=O)C2=CC=C(F)C=C2)C2=CC=C(O)C=C2)C2=CC=C(F)C=C2)O[C@H]([C@@H]1O)C(O)=O
- Reactions
- Ezetimibe SCH 488128
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.08003 predictedDeepCCS 1.0 (2019) [M+H]+ 232.96815 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.13268 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.102 mg/mL ALOGPS logP 2.73 ALOGPS logP 3.11 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 156.99 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 141.14 m3·mol-1 Chemaxon Polarizability 56.6 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon