4-(DEMETHYL)-4-(HYDROXYMETHYL)-ESAXERENONE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H21F3N2O5S
Molecular Weight	482.473
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)-ESAXERENONE

Structure Search

SMILES

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

InChI

InChIKey=MJBDEYVAASUVGE-UHFFFAOYSA-N

InChI=1S/C22H21F3N2O5S/c1-33(31,32)15-8-6-14(7-9-15)26-21(30)17-12-27(10-11-28)20(18(17)13-29)16-4-2-3-5-19(16)22(23,24)25/h2-9,12,28-29H,10-11,13H2,1H3,(H,26,30)

HIDE SMILES / InChI

Molecular Formula	C22H21F3N2O5S
Molecular Weight	482.473
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 15:15:40 UTC 2023` Edited by `admin` on `Sat Dec 16 15:15:40 UTC 2023`
Record UNII	JJZ15LK21F
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-(DEMETHYL)-4-(HYDROXYMETHYL)-ESAXERENONE

Common Name

English

1H-PYRROLE-3-CARBOXAMIDE, 1-(2-HYDROXYETHYL)-4-(HYDROXYMETHYL)-N-(4-(METHYLSULFONYL)PHENYL)-5-(2-(TRIFLUOROMETHYL)PHENYL)-

Systematic Name

English

ESAXERENONE METABOLITE M3

Common Name

English

Code System Code Type Description

FDA UNII

JJZ15LK21F

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

PRIMARY

PUBCHEM

145996805

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

PRIMARY

CAS

2244887-01-0

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

PRIMARY

Related Record Type Details


					N62TGJ04A1

ESAXERENONE

PARENT -> METABOLITE

Qualification:

FECAL; URINE