Metabolite Montelukast metabolite M1
- Name
- Montelukast metabolite M1
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- YDA2Y2Q9BX
- CAS number
- Not Available
- Weight
- Average: 762.307
Monoisotopic: 761.242530408 - Chemical Formula
- C41H44ClNO9S
- InChI Key
- SXJRVQZUUOADNS-FCHGAEMMSA-N
- InChI
- InChI=1S/C41H44ClNO9S/c1-40(2,50)30-9-4-3-7-25(30)13-17-32(27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(42)21-31(26)43-29)53-23-41(18-19-41)22-33(44)51-39-36(47)34(45)35(46)37(52-39)38(48)49/h3-12,14-16,20-21,32,34-37,39,45-47,50H,13,17-19,22-23H2,1-2H3,(H,48,49)/b15-10+/t32-,34+,35+,36-,37+,39?/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-({2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(C)(O)C1=CC=CC=C1CC[C@@H](SCC1(CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)CC1)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
- Reactions
- Montelukast Montelukast metabolite M1
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 252.43257 predictedDeepCCS 1.0 (2019) [M+H]+ 254.17078 predictedDeepCCS 1.0 (2019) [M+Na]+ 260.45364 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00101 mg/mL ALOGPS logP 5.92 ALOGPS logP 6.24 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 3.59 Chemaxon pKa (Strongest Basic) 2.96 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 166.64 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 201.8 m3·mol-1 Chemaxon Polarizability 82.17 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon