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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H22N2O10S
Molecular Weight 506.482
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-O-(((4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)PHENYL)SULFONYL)AMINO)-.BETA.-D-GLUCOPYRANURONIC ACID

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O

InChI

InChIKey=REJXOOSWPXPJJC-OTVISBKVSA-N
InChI=1S/C22H22N2O10S/c1-11-15(16(23-33-11)13-5-3-2-4-6-13)12-7-9-14(10-8-12)35(30,31)24-34-22-19(27)17(25)18(26)20(32-22)21(28)29/h2-10,17-20,22,24-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H22N2O10S
Molecular Weight 506.482
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:13:26 UTC 2023
Edited
by admin
on Thu Jul 06 21:13:26 UTC 2023
Record UNII
SQ8DN6Y4MK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-O-(((4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)PHENYL)SULFONYL)AMINO)-.BETA.-D-GLUCOPYRANURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-O-(((4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)PHENYL)SULFONYL)AMINO)-
Systematic Name English
VALDECOXIB METABOLITE M2-G
Common Name English
Code System Code Type Description
CAS
501093-56-7
Created by admin on Thu Jul 06 21:13:27 UTC 2023 , Edited by admin on Thu Jul 06 21:13:27 UTC 2023
PRIMARY
FDA UNII
SQ8DN6Y4MK
Created by admin on Thu Jul 06 21:13:27 UTC 2023 , Edited by admin on Thu Jul 06 21:13:27 UTC 2023
PRIMARY
PUBCHEM
156028043
Created by admin on Thu Jul 06 21:13:27 UTC 2023 , Edited by admin on Thu Jul 06 21:13:27 UTC 2023
PRIMARY
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