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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 (4-(4-(AMINOSULFONYL)PHENYL)-3-PHENYL-5-ISOXAZOLYL)METHYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID

SMILES

NS(=O)(=O)C1=CC=C(C=C1)C2=C(CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ON=C2C4=CC=CC=C4

InChI

InChIKey=PHLORNRFZVPOGS-SXFAUFNYSA-N
InChI=1S/C22H22N2O10S/c23-35(30,31)13-8-6-11(7-9-13)15-14(34-24-16(15)12-4-2-1-3-5-12)10-32-22-19(27)17(25)18(26)20(33-22)21(28)29/h1-9,17-20,22,25-27H,10H2,(H,28,29)(H2,23,30,31)/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 23:53:13 UTC 2023
Edited
by admin
on Thu Jul 06 23:53:13 UTC 2023
Record UNII
58XJR39HP2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(4-(4-(AMINOSULFONYL)PHENYL)-3-PHENYL-5-ISOXAZOLYL)METHYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (4-(4-(AMINOSULFONYL)PHENYL)-3-PHENYL-5-ISOXAZOLYL)METHYL
Systematic Name English
VALDECOXIB METABOLITE M1-G
Common Name English
Code System Code Type Description
CAS
501093-55-6
Created by admin on Thu Jul 06 23:53:13 UTC 2023 , Edited by admin on Thu Jul 06 23:53:13 UTC 2023
PRIMARY
FDA UNII
58XJR39HP2
Created by admin on Thu Jul 06 23:53:13 UTC 2023 , Edited by admin on Thu Jul 06 23:53:13 UTC 2023
PRIMARY
PUBCHEM
156028109
Created by admin on Thu Jul 06 23:53:13 UTC 2023 , Edited by admin on Thu Jul 06 23:53:13 UTC 2023
PRIMARY
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