Metabolite Montelukast metabolite M5a
- Name
- Montelukast metabolite M5a
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- A2Y3XKQ2H3
- CAS number
- Not Available
- Weight
- Average: 602.183
Monoisotopic: 601.205357042 - Chemical Formula
- C35H36ClNO4S
- InChI Key
- CHRNGXJVKOMERP-SIOAQITRSA-N
- InChI
- InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32+/m0/s1
- IUPAC Name
- 2-[1-({[(1R,3S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
- SMILES
- CC(C)(O)C1=CC=CC=C1[C@@H](O)C[C@@H](SCC1(CC(O)=O)CC1)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
- Reactions
- Montelukast Montelukast metabolite M5a
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 234.9892 predictedDeepCCS 1.0 (2019) [M-H]- 234.9892 predictedDeepCCS 1.0 (2019) [M+H]+ 236.86357 predictedDeepCCS 1.0 (2019) [M+H]+ 236.86357 predictedDeepCCS 1.0 (2019) [M+Na]+ 242.46938 predictedDeepCCS 1.0 (2019) [M+Na]+ 242.46938 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9016602
- ZINC
- ZINC000003929149
- Predicted Properties
Property Value Source Water Solubility 8.18e-05 mg/mL ALOGPS logP 6.28 ALOGPS logP 7.14 Chemaxon logS -6.9 ALOGPS pKa (Strongest Acidic) 4.26 Chemaxon pKa (Strongest Basic) 3.11 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.65 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 170.98 m3·mol-1 Chemaxon Polarizability 66.14 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon