Montelukast 1,2-Diol (Mixture of Diastereomers)

Analyte Name

Montelukast 1,2-Diol(Mixture of Diastereomers)

CAS Number

186352-97-6

Molecular Formula

C35 H36 Cl N O4 S

Molecular Weight

602.18

Accurate Mass

601.2054

SMILES

CC(O)C(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3

InChI

InChI=1S/C35H36ClNO4S/c1-23(38)34(41)30-8-3-2-6-25(30)12-16-32(42-22-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,23,32,34,38,41H,12,16-18,21-22H2,1H3,(H,39,40)/b14-9+/t23?,32-,34?/m1/s1

IUPAC

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1,2-dihydroxypropyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Montelukast; Montelukast Sodium