4-(DEMETHYL)-4-(HYDROXYMETHYL)-1-DE(HYDROXYETHYL)-1-ACETIC ACID-ESAXERENONE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H19F3N2O6S
Molecular Weight	496.456
Optical Activity	NONE
Additional Stereochemistry	Yes
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0
Stereo Comments	AXIAL, S

SHOW SMILES / InChI

Structure of 4-(DEMETHYL)-4-(HYDROXYMETHYL)-1-DE(HYDROXYETHYL)-1-ACETIC ACID-ESAXERENONE

Structure Search

SMILES

CS(=O)(=O)C1=CC=C(NC(=O)C2=CN(CC(O)=O)C(=C2CO)C3=C(C=CC=C3)C(F)(F)F)C=C1

InChI

InChIKey=COIIFHVTSGKXPS-UHFFFAOYSA-N

InChI=1S/C22H19F3N2O6S/c1-34(32,33)14-8-6-13(7-9-14)26-21(31)16-10-27(11-19(29)30)20(17(16)12-28)15-4-2-3-5-18(15)22(23,24)25/h2-10,28H,11-12H2,1H3,(H,26,31)(H,29,30)

HIDE SMILES / InChI

Molecular Formula	C22H19F3N2O6S
Molecular Weight	496.456
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:41:45 UTC 2023` Edited by `admin` on `Sat Dec 16 15:41:45 UTC 2023`
Record UNII	05YBN8CRV7
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-(DEMETHYL)-4-(HYDROXYMETHYL)-1-DE(HYDROXYETHYL)-1-ACETIC ACID-ESAXERENONE

Common Name

English

1H-PYRROLE-1-ACETIC ACID, 3-(HYDROXYMETHYL)-4-(((4-(METHYLSULFONYL)PHENYL)AMINO)CARBONYL)-2-(2-(TRIFLUOROMETHYL)PHENYL)-

Systematic Name

English

ESAXERENONE METABOLITE M5

Common Name

English

Code System Code Type Description

CAS

2244884-22-6

Created by admin on Sat Dec 16 15:41:45 UTC 2023 , Edited by admin on Sat Dec 16 15:41:45 UTC 2023

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FDA UNII

05YBN8CRV7

Created by admin on Sat Dec 16 15:41:45 UTC 2023 , Edited by admin on Sat Dec 16 15:41:45 UTC 2023

PRIMARY

PUBCHEM

145996819

Created by admin on Sat Dec 16 15:41:45 UTC 2023 , Edited by admin on Sat Dec 16 15:41:45 UTC 2023

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Related Record Type Details


					N62TGJ04A1

ESAXERENONE

PARENT -> METABOLITE

Qualification:

FECAL; URINE