5-HYDROXY-GLUCURONIDE ROFECOXIB

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H22O11S
Molecular Weight	506.479
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 5-HYDROXY-GLUCURONIDE ROFECOXIB

Structure Search

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C4=CC=CC=C4

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	506.479
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 Dec 16 15:38:12 GMT 2023` Edited by `admin` on `Sat Dec 16 15:38:12 GMT 2023`
Record UNII	957F6HR6VF
Record Status	`Validated (UNII)`
Record Version

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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

EPA CompTox

DTXSID40349268

Created by admin on Sat Dec 16 15:38:12 GMT 2023 , Edited by admin on Sat Dec 16 15:38:12 GMT 2023

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FDA UNII

957F6HR6VF

Created by admin on Sat Dec 16 15:38:12 GMT 2023 , Edited by admin on Sat Dec 16 15:38:12 GMT 2023

PRIMARY

CAS

308364-83-2

Created by admin on Sat Dec 16 15:38:12 GMT 2023 , Edited by admin on Sat Dec 16 15:38:12 GMT 2023

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PUBCHEM

102009173

Created by admin on Sat Dec 16 15:38:12 GMT 2023 , Edited by admin on Sat Dec 16 15:38:12 GMT 2023

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ROFECOXIB

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