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Details

Stereochemistry EPIMERIC
Molecular Formula C35H36ClNO4S
Molecular Weight 602.185
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of .ALPHA. HYDROXY MONTELUKAST

SMILES

CC(C)(c1ccccc1CC[C@]([H])(c2cccc(/C(/[H])=C(\[H])/c3ccc4ccc(cc4n3)Cl)c2)SCC5(CC5)C([H])(C(=O)O)O)O

InChI

InChIKey=QFJAHHNMKTWTGZ-DZAPPIOQSA-N
InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-7-24(29)13-17-31(42-22-35(18-19-35)32(38)33(39)40)26-8-5-6-23(20-26)10-15-28-16-12-25-11-14-27(36)21-30(25)37-28/h3-12,14-16,20-21,31-32,38,41H,13,17-19,22H2,1-2H3,(H,39,40)/b15-10+/t31-,32?/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H36ClNO4S
Molecular Weight 602.185
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 05:06:58 UTC 2021
Edited
by admin
on Sat Jun 26 05:06:58 UTC 2021
Record UNII
9N056L5XHB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.ALPHA. HYDROXY MONTELUKAST
Common Name English
CYCLOPROPANEACETIC ACID, 1-((((1R)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)-.ALPHA.-HYDROXY-
Common Name English
MONTELUKAST SODIUM IMPURITY I [EP]
Common Name English
MONTELUKAST METABOLITE M7
Common Name English
(2RS)-(1-((((1R)-1-(3-((E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)SULFANYL)METHYL)CYCLOPROPYL)(HYDROXY)ACETIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
70702423
Created by admin on Sat Jun 26 05:06:58 UTC 2021 , Edited by admin on Sat Jun 26 05:06:58 UTC 2021
PRIMARY
FDA UNII
9N056L5XHB
Created by admin on Sat Jun 26 05:06:58 UTC 2021 , Edited by admin on Sat Jun 26 05:06:58 UTC 2021
PRIMARY
CAS
2045402-27-3
Created by admin on Sat Jun 26 05:06:58 UTC 2021 , Edited by admin on Sat Jun 26 05:06:58 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
Related Record Type Details
PARENT -> IMPURITY
UNSPECIFIED
EP