Metabolite SCH 57871-glucuronide
- Name
- SCH 57871-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 583.541
Monoisotopic: 583.165387779 - Chemical Formula
- C30H27F2NO9
- InChI Key
- YLCUCLKTGSVDDA-REMCZNLMSA-N
- InChI
- InChI=1S/C30H27F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21,23-27,30,35-37H,13-14H2,(H,39,40)/t21-,23-,24+,25+,26-,27+,30?/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)C(OC2=CC=C(C=C2)[C@@H]2[C@@H](CCC(=O)C3=CC=C(F)C=C3)C(=O)N2C2=CC=C(F)C=C2)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.65196 predictedDeepCCS 1.0 (2019) [M+H]+ 233.54738 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.6428 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0676 mg/mL ALOGPS logP 2.63 ALOGPS logP 2.7 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.23 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 153.83 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 140.14 m3·mol-1 Chemaxon Polarizability 56.34 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