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Details

Stereochemistry ABSOLUTE
Molecular Formula C41H46ClNO5S2
Molecular Weight 732.391
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (R,R)-MONTELUKAST BIS-SULFIDE

SMILES

CC(C)(O)C1=CC=CC=C1CC[C@@H](SCC2(CC(O)=O)CC2)C3=CC=CC(=C3)[C@@H](CC4=NC5=CC(Cl)=CC=C5C=C4)SCC6(CC(O)=O)CC6

InChI

InChIKey=SJNODSMYYCYZTO-LQFQNGICSA-N
InChI=1S/C41H46ClNO5S2/c1-39(2,48)33-9-4-3-6-27(33)12-15-35(49-25-40(16-17-40)23-37(44)45)29-7-5-8-30(20-29)36(50-26-41(18-19-41)24-38(46)47)22-32-14-11-28-10-13-31(42)21-34(28)43-32/h3-11,13-14,20-21,35-36,48H,12,15-19,22-26H2,1-2H3,(H,44,45)(H,46,47)/t35-,36-/m1/s1

HIDE SMILES / InChI

Molecular Formula C41H46ClNO5S2
Molecular Weight 732.391
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:50:02 GMT 2023
Edited
by admin
on Sat Dec 16 16:50:02 GMT 2023
Record UNII
F0B9GP7X19
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(R,R)-MONTELUKAST BIS-SULFIDE
Common Name English
MONTELUKAST IMPURITY E (R,R)
Common Name English
CYCLOPROPANEACETIC ACID, 1-((((1R)-1-(3-((1R)-1-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-2-(7-CHLORO-2-QUINOLINYL)ETHYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)-
Systematic Name English
MONTELUKAST MICHAEL ADDUCT (R,R)
Common Name English
Code System Code Type Description
FDA UNII
F0B9GP7X19
Created by admin on Sat Dec 16 16:50:02 GMT 2023 , Edited by admin on Sat Dec 16 16:50:02 GMT 2023
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PUBCHEM
44224647
Created by admin on Sat Dec 16 16:50:02 GMT 2023 , Edited by admin on Sat Dec 16 16:50:02 GMT 2023
PRIMARY
CAS
1187586-61-3
Created by admin on Sat Dec 16 16:50:02 GMT 2023 , Edited by admin on Sat Dec 16 16:50:02 GMT 2023
PRIMARY
EPA CompTox
DTXSID30657925
Created by admin on Sat Dec 16 16:50:02 GMT 2023 , Edited by admin on Sat Dec 16 16:50:02 GMT 2023
PRIMARY