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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H22O11S
Molecular Weight 506.4812
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-HYDROXY-GLUCURONIDE ROFECOXIB

SMILES

CS(=O)(=O)c1ccc(cc1)C2=C(c3ccccc3)C(=O)OC2([H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O4)O)O)O

InChI

InChIKey=LHTQNDXIYIUWMV-DYIMPDSMSA-N
InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18+,19-,22?,23-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H22O11S
Molecular Weight 506.4812
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 5 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 08:59:05 UTC 2021
Edited
by admin
on Sat Jun 26 08:59:05 UTC 2021
Record UNII
957F6HR6VF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-HYDROXY-GLUCURONIDE ROFECOXIB
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2,5-DIHYDRO-3-(4-(METHYLSULFONYL)PHENYL)-5-OXO-4-PHENYL-2-FURANYL
Systematic Name English
2,5-DIHYDRO-3-(4-(METHYLSULFONYL)PHENYL)-5-OXO-4-PHENYL-2-FURANYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
957F6HR6VF
Created by admin on Sat Jun 26 08:59:05 UTC 2021 , Edited by admin on Sat Jun 26 08:59:05 UTC 2021
PRIMARY
CAS
308364-83-2
Created by admin on Sat Jun 26 08:59:05 UTC 2021 , Edited by admin on Sat Jun 26 08:59:05 UTC 2021
PRIMARY
PUBCHEM
102009173
Created by admin on Sat Jun 26 08:59:05 UTC 2021 , Edited by admin on Sat Jun 26 08:59:05 UTC 2021
PRIMARY
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