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Details

Stereochemistry UNKNOWN
Molecular Formula C26H26F3NO4
Molecular Weight 473.4841
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0
Stereo Comments relative stereochemistry on cyclopentyl ring

SHOW SMILES / InChI
Structure of ETRASIMOD METABOLITE M3

SMILES

O[C@H]1CC[C@H](C1)C2=C(C=C(COC3=CC=C4NC5=C(CC[C@@H]5CC(O)=O)C4=C3)C=C2)C(F)(F)F

InChI

InChIKey=YBEZYOAWFBWNOH-ZACQAIPSSA-N
InChI=1S/C26H26F3NO4/c27-26(28,29)22-9-14(1-6-19(22)15-2-4-17(31)10-15)13-34-18-5-8-23-21(12-18)20-7-3-16(11-24(32)33)25(20)30-23/h1,5-6,8-9,12,15-17,30-31H,2-4,7,10-11,13H2,(H,32,33)/t15-,16-,17+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ETRASIMOD METABOLITE M3
Common Name English
CYCLOPENT(B)INDOLE-3-ACETIC ACID, 1,2,3,4-TETRAHYDRO-7-((4-((1SR,3RS)-3-HYDROXYCYCLOPENTYL)-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-, (3R)-
Systematic Name English
Code System Code Type Description
FDA UNII
EJ5DH6Q9GH
Created by admin on Sat Dec 16 18:51:20 GMT 2023 , Edited by admin on Sat Dec 16 18:51:20 GMT 2023
PRIMARY
PUBCHEM
153543810
Created by admin on Sat Dec 16 18:51:20 GMT 2023 , Edited by admin on Sat Dec 16 18:51:20 GMT 2023
PRIMARY