DE(AMIDE)-O-GLUCURONIDE ESAXERENONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H22F3NO9
Molecular Weight	489.3959
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DE(AMIDE)-O-GLUCURONIDE ESAXERENONE

Structure Search

SMILES

CC1=C(N(CCO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1C(O)=O)C3=C(C=CC=C3)C(F)(F)F

InChI

InChIKey=LLWRNWOXOCHXOP-SAGLZJIZSA-N

InChI=1S/C21H22F3NO9/c1-9-11(18(29)30)8-25(13(9)10-4-2-3-5-12(10)21(22,23)24)6-7-33-20-16(28)14(26)15(27)17(34-20)19(31)32/h2-5,8,14-17,20,26-28H,6-7H2,1H3,(H,29,30)(H,31,32)/t14-,15-,16+,17-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C21H22F3NO9
Molecular Weight	489.3959
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 15:15:40 GMT 2023` Edited by `admin` on `Sat Dec 16 15:15:40 GMT 2023`
Record UNII	1HXC40KY9M
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DE(AMIDE)-O-GLUCURONIDE ESAXERENONE

Common Name

English

1-(2-((2R,3R,4S,5S,6S)-6-CARBOXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL)OXYETHYL)-4-METHYL-5-(2-(TRIFLUOROMETHYL)PHENYL)PYRROLE-3-CARBOXYLIC ACID

Systematic Name

English

ESAXERENONE METABOLITE M12

Common Name

English

Code System Code Type Description

FDA UNII

1HXC40KY9M

Created by admin on Sat Dec 16 15:15:40 GMT 2023 , Edited by admin on Sat Dec 16 15:15:40 GMT 2023

PRIMARY

PUBCHEM

145996640

Created by admin on Sat Dec 16 15:15:40 GMT 2023 , Edited by admin on Sat Dec 16 15:15:40 GMT 2023

PRIMARY

Related Record Type Details


					N62TGJ04A1

ESAXERENONE

PARENT -> METABOLITE

Comments:

the sum of the excretion ratio of M11 and M12 was approximately 13%.

Qualification:

URINE

Amount: