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Details

Stereochemistry ACHIRAL
Molecular Formula C35H57NO2
Molecular Weight 523.8326
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(4-Octylphenethyl)-fingolimod

SMILES

CCCCCCCCC1=CC=C(CCC2=C(CCCCCCCC)C=CC(CCC(N)(CO)CO)=C2)C=C1

InChI

InChIKey=YRSXESKDUWORBC-UHFFFAOYSA-N
InChI=1S/C35H57NO2/c1-3-5-7-9-11-13-15-30-17-19-31(20-18-30)21-24-34-27-32(25-26-35(36,28-37)29-38)22-23-33(34)16-14-12-10-8-6-4-2/h17-20,22-23,27,37-38H,3-16,21,24-26,28-29,36H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C35H57NO2
Molecular Weight 523.8326
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 Wed Apr 02 14:30:54 GMT 2025
Edited
by admin
on Wed Apr 02 14:30:54 GMT 2025
Record UNII
8QX5UH6MBE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-Phenethyl fingolimod analog
Preferred Name English
3-(4-Octylphenethyl)-fingolimod
Common Name English
1,3-Propanediol, 2-amino-2-[2-[4-octyl-3-[2-(4-octylphenyl)ethyl]phenyl]ethyl]-
Systematic Name English
FINGOLIMOD HYDROCHLORIDE IMPURITY F [EP IMPURITY]
Common Name English
3-Phenethyl fingolimod analog [USP IMPURITY]
Common Name English
2-amino-2-[2-[4-octyl-3-[2-(4-octylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
Systematic Name English
Code System Code Type Description
PUBCHEM
11352968
Created by admin on Wed Apr 02 14:30:55 GMT 2025 , Edited by admin on Wed Apr 02 14:30:55 GMT 2025
PRIMARY
FDA UNII
8QX5UH6MBE
Created by admin on Wed Apr 02 14:30:55 GMT 2025 , Edited by admin on Wed Apr 02 14:30:55 GMT 2025
PRIMARY
CAS
851039-24-2
Created by admin on Wed Apr 02 14:30:55 GMT 2025 , Edited by admin on Wed Apr 02 14:30:55 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP