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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H22N2O11S
Molecular Weight 522.482
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

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

SMILES

OCC1=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=UWRCJOKBRKBQCP-OTVISBKVSA-N
InChI=1S/C22H22N2O11S/c25-10-14-15(16(23-34-14)12-4-2-1-3-5-12)11-6-8-13(9-7-11)36(31,32)24-35-22-19(28)17(26)18(27)20(33-22)21(29)30/h1-9,17-20,22,24-28H,10H2,(H,29,30)/t17-,18-,19+,20-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H22N2O11S
Molecular Weight 522.482
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 21:14:22 UTC 2023
Edited
by admin
on Thu Jul 06 21:14:22 UTC 2023
Record UNII
DC9RRU5Z8M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-O-(((4-(5-(HYDROXYMETHYL)-3-PHENYL-4-ISOXAZOLYL)PHENYL)SULFONYL)AMINO)-.BETA.-D-GLUCOPYRANURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-O-(((4-(5-(HYDROXYMETHYL)-3-PHENYL-4-ISOXAZOLYL)PHENYL)SULFONYL)AMINO)-
Systematic Name English
VALDECOXIB METABOLITE M5-G
Common Name English
Code System Code Type Description
FDA UNII
DC9RRU5Z8M
Created by admin on Thu Jul 06 21:14:23 UTC 2023 , Edited by admin on Thu Jul 06 21:14:23 UTC 2023
PRIMARY
PUBCHEM
155928966
Created by admin on Thu Jul 06 21:14:23 UTC 2023 , Edited by admin on Thu Jul 06 21:14:23 UTC 2023
PRIMARY
CAS
501093-58-9
Created by admin on Thu Jul 06 21:14:23 UTC 2023 , Edited by admin on Thu Jul 06 21:14:23 UTC 2023
PRIMARY
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