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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H28F5N3O5
Molecular Weight 617.5631
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of O-DEMETHYL ELAGOLIX

SMILES

CC1=C(C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C(=O)N1CC3=C(C=CC=C3F)C(F)(F)F)C4=CC=CC(O)=C4F

InChI

InChIKey=DZVOEOFOGMCCEU-DEOSSOPVSA-N
InChI=1S/C31H28F5N3O5/c1-18-27(20-10-5-13-25(40)28(20)33)29(43)39(17-24(19-8-3-2-4-9-19)37-15-7-14-26(41)42)30(44)38(18)16-21-22(31(34,35)36)11-6-12-23(21)32/h2-6,8-13,24,37,40H,7,14-17H2,1H3,(H,41,42)/t24-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H28F5N3O5
Molecular Weight 617.5631
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 05:09:42 UTC 2019
Edited
by admin
on Tue Oct 22 05:09:42 UTC 2019
Record UNII
B3LWK12L14
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
O-DEMETHYL ELAGOLIX
Common Name English
(R-(+)-4-(2-(5-(2-FLUORO-3-HYDROXY-PHENYL)-3-(2-FLUORO-6-TRIFLUOROMETHYL-BENZYL)-4-METHYL-2,6-DIOXO-3,6-DIHYDRO-2H-PYRIMIDIN-1-YL)-1-PHENYL-ETHYLAMINO)-BUTYRATE)
Systematic Name English
ELAGOLIX METABOLITE A-1323217(O-DEMETHYL METABOLITE)
Common Name English
ELAGOLIX METABOLITE M3 (O-DEMETHYL METABOLITE)
Common Name English
ELAGOLIX METABOLITE NBI-61962 (O-DEMETHYL METABOLITE)
Common Name English
BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-HYDROXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1-PHENYLETHYL)AMINO)-
Systematic Name English
Code System Code Type Description
CAS
832720-51-1
Created by admin on Tue Oct 22 05:09:42 UTC 2019 , Edited by admin on Tue Oct 22 05:09:42 UTC 2019
PRIMARY
Related Record Type Details
PARENT -> METABOLITE