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Fingolimod Stearoate Amide

CAT: 1299-RM-F091414-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-F091414-01Size:10 mg
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CAS Number
1242271-27-7
Synonyms
N- (1-hydroxy-2- (hydroxymethyl) -4- (4-octylphenyl) butan-2-yl) stearamide
Molecular Formula
C37H67NO3
Molecular Weight
573.93
Target Alternative Name
Fingolimod
Product Name Synonym
N- (1-hydroxy-2- (hydroxymethyl) -4- (4-octylphenyl) butan-2-yl) stearamide

Chemical Information

Fingolimod Stearate Amide
CAS Number1242271-27-7
PubChem CID46897778
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]octadecanamide
Molecular FormulaC37H67NO3
Molecular Weight573.9
XLogP12.8
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count29
Heavy Atom Count41
Formal Charge0
Complexity569
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC(CCC1=CC=C(C=C1)CCCCCCCC)(CO)CO
InChI
InChI=1S/C37H67NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-36(41)38-37(32-39,33-40)31-30-35-28-26-34(27-29-35)24-22-20-10-8-6-4-2/h26-29,39-40H,3-25,30-33H2,1-2H3,(H,38,41)
InChIKey
ZXBNYUXVNALWDT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fingolimod Stearate Amide
CAS: 1242271-27-7
CID: 46897778
Formula: C37H67NO3
MW: 573.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.9
XLogP312.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count29
Exact Mass573.51209500
Monoisotopic Mass573.51209500
Topological Polar Surface Area69.6 Ų
Heavy Atom Count41
Formal Charge0
Complexity569
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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450074-01Fingolimod Stearoate Amide
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