Acemetacin acyl-β-D-glucuronide

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H26ClNO12
Molecular Weight	591.948
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Acemetacin acyl-β-D-glucuronide

Structure Search

SMILES

COC1=CC=C2N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C(CC(=O)OCC(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C2=C1

InChI

InChIKey=VSGATKMJUPIELX-RTCYWULBSA-N

InChI=1S/C27H26ClNO12/c1-12-16(10-19(30)39-11-20(31)40-27-23(34)21(32)22(33)24(41-27)26(36)37)17-9-15(38-2)7-8-18(17)29(12)25(35)13-3-5-14(28)6-4-13/h3-9,21-24,27,32-34H,10-11H2,1-2H3,(H,36,37)/t21-,22-,23+,24-,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C27H26ClNO12
Molecular Weight	591.948
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 Dec 16 19:56:09 GMT 2023` Edited by `admin` on `Sat Dec 16 19:56:09 GMT 2023`
Record UNII	K5Z469RR9Y
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Acemetacin acyl-β-D-glucuronide

Common Name

English

(2S,3S,4S,5R,6S)-6-{[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Systematic Name

English

Code System Code Type Description

CAS

1260603-31-3

Created by admin on Sat Dec 16 19:56:09 GMT 2023 , Edited by admin on Sat Dec 16 19:56:09 GMT 2023

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PUBCHEM

127239649

Created by admin on Sat Dec 16 19:56:09 GMT 2023 , Edited by admin on Sat Dec 16 19:56:09 GMT 2023

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FDA UNII

K5Z469RR9Y

Created by admin on Sat Dec 16 19:56:09 GMT 2023 , Edited by admin on Sat Dec 16 19:56:09 GMT 2023

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