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Details

Stereochemistry ABSOLUTE
Molecular Formula C41H44ClNO9S
Molecular Weight 762.307
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANURONIC ACID, 1-(1-((((1R)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANEACETATE)

SMILES

CC(C)(O)C1=C(CC[C@@H](SCC3(CC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)CC3)C4=CC(\C=C\C5=NC6=CC(Cl)=CC=C6C=C5)=CC=C4)C=CC=C1

InChI

InChIKey=SXJRVQZUUOADNS-IIHPLMAZSA-N
InChI=1S/C41H44ClNO9S/c1-40(2,50)30-9-4-3-7-25(30)13-17-32(27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(42)21-31(26)43-29)53-23-41(18-19-41)22-33(44)51-39-36(47)34(45)35(46)37(52-39)38(48)49/h3-12,14-16,20-21,32,34-37,39,45-47,50H,13,17-19,22-23H2,1-2H3,(H,48,49)/b15-10+/t32-,34+,35+,36-,37+,39-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
.BETA.-D-GLUCOPYRANURONIC ACID, 1-(1-((((1R)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-(2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANEACETATE)
Systematic Name English
MONTELUKAST METABOLITE M1
Common Name English
Code System Code Type Description
CAS
188717-17-1
Created by admin on Sat Dec 16 15:16:05 GMT 2023 , Edited by admin on Sat Dec 16 15:16:05 GMT 2023
PRIMARY
EPA CompTox
DTXSID00849577
Created by admin on Sat Dec 16 15:16:05 GMT 2023 , Edited by admin on Sat Dec 16 15:16:05 GMT 2023
PRIMARY
PUBCHEM
11061671
Created by admin on Sat Dec 16 15:16:05 GMT 2023 , Edited by admin on Sat Dec 16 15:16:05 GMT 2023
PRIMARY
FDA UNII
YDA2Y2Q9BX
Created by admin on Sat Dec 16 15:16:05 GMT 2023 , Edited by admin on Sat Dec 16 15:16:05 GMT 2023
PRIMARY