Metabolite 21-Hydroxymontelukast
- Name
- 21-Hydroxymontelukast
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- D554UP7RBJ
- CAS number
- Not Available
- Weight
- Average: 602.183
Monoisotopic: 601.205357042 - Chemical Formula
- C35H36ClNO4S
- InChI Key
- CHRNGXJVKOMERP-FPUIOERCSA-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-/m1/s1
- IUPAC Name
- 2-[1-({[(1R,3R)-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
- [H]OC(=O)C([H])([H])C1(C([H])([H])S[C@@]([H])(C2=C([H])C([H])=C([H])C(\C([H])=C(/[H])C3=NC4=C(C([H])=C([H])C(Cl)=C4[H])C([H])=C3[H])=C2[H])C([H])([H])[C@@]([H])(O[H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
- Reactions
- Montelukast 21-Hydroxymontelukast
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 234.6963 predictedDeepCCS 1.0 (2019) [M-H]- 234.6963 predictedDeepCCS 1.0 (2019) [M+H]+ 236.56366 predictedDeepCCS 1.0 (2019) [M+H]+ 236.56366 predictedDeepCCS 1.0 (2019) [M+Na]+ 242.1695 predictedDeepCCS 1.0 (2019) [M+Na]+ 242.1695 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- 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 66.41 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