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Details

Stereochemistry EPIMERIC
Molecular Formula C35H36ClNO4S
Molecular Weight 602.183
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of MONTELUKAST SULFOXIDE

SMILES

CC(C)(O)C1=CC=CC=C1CC[C@@H]([S@+]([O-])CC2(CC(O)=O)CC2)C3=CC=CC(\C=C\C4=NC5=CC(Cl)=CC=C5C=C4)=C3

InChI

InChIKey=QFTNWCBEAVHLQA-XNHCCDLUSA-N
InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H36ClNO4S
Molecular Weight 602.183
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
PND36Y6B5I
Record Status Validated (UNII)
Record Version