U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

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

SHOW SMILES / InChI
Structure of 1-((((1R,3S)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-HYDROXY-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANEACETIC ACID

SMILES

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

InChI

InChIKey=CHRNGXJVKOMERP-SIOAQITRSA-N
InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
1-((((1R,3S)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-HYDROXY-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANEACETIC ACID
Systematic Name English
CYCLOPROPANEACETIC ACID, 1-((((1R,3S)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-HYDROXY-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)-
Systematic Name English
MONTELUKAST METABOLITE M5B
Common Name English
Code System Code Type Description
CAS
184763-29-9
Created by admin on Sat Dec 16 15:16:06 GMT 2023 , Edited by admin on Sat Dec 16 15:16:06 GMT 2023
PRIMARY
EPA CompTox
DTXSID20445590
Created by admin on Sat Dec 16 15:16:06 GMT 2023 , Edited by admin on Sat Dec 16 15:16:06 GMT 2023
PRIMARY
PUBCHEM
10841306
Created by admin on Sat Dec 16 15:16:06 GMT 2023 , Edited by admin on Sat Dec 16 15:16:06 GMT 2023
PRIMARY
FDA UNII
A2Y3XKQ2H3
Created by admin on Sat Dec 16 15:16:06 GMT 2023 , Edited by admin on Sat Dec 16 15:16:06 GMT 2023
PRIMARY