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Details

Stereochemistry EPIMERIC
Molecular Formula C35H34ClNO5S
Molecular Weight 616.166
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYLBENZENEACETIC ACID

SMILES

CC(O)(C(O)=O)C1=C(CC[C@@H](SCC2(CC(O)=O)CC2)C3=CC(\C=C\C4=NC5=CC(Cl)=CC=C5C=C4)=CC=C3)C=CC=C1

InChI

InChIKey=FJSYYPGNUBZDIM-VZLZVWCJSA-N
InChI=1S/C35H34ClNO5S/c1-34(42,33(40)41)29-8-3-2-6-24(29)12-16-31(43-22-35(17-18-35)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(36)20-30(25)37-28/h2-11,13-15,19-20,31,42H,12,16-18,21-22H2,1H3,(H,38,39)(H,40,41)/b14-9+/t31-,34?/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H34ClNO5S
Molecular Weight 616.166
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 Dec 16 02:05:41 UTC 2023
Edited
by admin
on Sat Dec 16 02:05:41 UTC 2023
Record UNII
67LX7DAR3J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYLBENZENEACETIC ACID
Systematic Name English
BENZENEACETIC ACID, 2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYL-
Systematic Name English
MONTELUKAST METABOLITE M4
Common Name English
Code System Code Type Description
FDA UNII
67LX7DAR3J
Created by admin on Sat Dec 16 02:05:41 UTC 2023 , Edited by admin on Sat Dec 16 02:05:41 UTC 2023
PRIMARY
PUBCHEM
9873776
Created by admin on Sat Dec 16 02:05:41 UTC 2023 , Edited by admin on Sat Dec 16 02:05:41 UTC 2023
PRIMARY
CAS
213380-27-9
Created by admin on Sat Dec 16 02:05:41 UTC 2023 , Edited by admin on Sat Dec 16 02:05:41 UTC 2023
PRIMARY
EPA CompTox
DTXSID80175604
Created by admin on Sat Dec 16 02:05:41 UTC 2023 , Edited by admin on Sat Dec 16 02:05:41 UTC 2023
PRIMARY