Fingolimod EP Impurity F

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CAS Number

851039-24-2

Synonyms

3- (4-Octylphenethyl) -fingolimodl; Fingolimod meta-octylphenyl Impurity; Fingolimod 3-Phenethyl Analog; 2-amino-2- (4-octyl-3- (4-octylphenethyl) phenethyl) propane-1,3-diol

Molecular Formula

C35H57NO2

Molecular Weight

523.83

API Name

Fingolimod

Chemical Information

2-Amino-2-[4-octyl-3-(4-octylphenethyl)phenethyl]propane-1,3-diol

CAS Number	851039-24-2
PubChem CID	11352968
IUPAC Name	2-amino-2-[2-[4-octyl-3-[2-(4-octylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
Molecular Formula	C35H57NO2
Molecular Weight	523.8
XLogP	10.4
Topological Polar Surface Area	66.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	22
Heavy Atom Count	38
Formal Charge	0
Complexity	540

SMILES

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

InChI

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

InChIKey

YRSXESKDUWORBC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 851039-24-2

CID: 11352968

Formula: C35H57NO2

MW: 523.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	523.8
XLogP3	10.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	22
Exact Mass	523.43893006
Monoisotopic Mass	523.43893006
Topological Polar Surface Area	66.5 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	540
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Fingolimod EP Impurity F

Chemical Information

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