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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H22N2O9S
Molecular Weight 490.485
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

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

SMILES

Cc1c(-c2ccc(cc2)S(=O)(=O)N[C@@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O3)O)O)O)c(-c4ccccc4)no1

InChI

InChIKey=OFAAULZCLVUGJQ-JRSUCEMESA-N
InChI=1S/C22H22N2O9S/c1-11-15(16(23-33-11)13-5-3-2-4-6-13)12-7-9-14(10-8-12)34(30,31)24-21-19(27)17(25)18(26)20(32-21)22(28)29/h2-10,17-21,24-27H,1H3,(H,28,29)/t17-,18-,19+,20-,21+/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H22N2O9S
Molecular Weight 490.485
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 Sat Jun 26 06:48:09 UTC 2021
Edited
by admin
on Sat Jun 26 06:48:09 UTC 2021
Record UNII
8T639S0K61
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANURONIC ACID, 1-DEOXY-1-(((4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)PHENYL)SULFONYL)AMINO)-
Systematic Name English
VALDECOXIB METABOLITE V-G
Common Name English
Code System Code Type Description
FDA UNII
8T639S0K61
Created by admin on Sat Jun 26 06:48:09 UTC 2021 , Edited by admin on Sat Jun 26 06:48:09 UTC 2021
PRIMARY
PUBCHEM
145721920
Created by admin on Sat Jun 26 06:48:09 UTC 2021 , Edited by admin on Sat Jun 26 06:48:09 UTC 2021
PRIMARY
CAS
1809202-96-7
Created by admin on Sat Jun 26 06:48:09 UTC 2021 , Edited by admin on Sat Jun 26 06:48:09 UTC 2021
PRIMARY
Related Record Type Details
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MAJOR
URINE