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2-Stearoxyphenethyl phosphocholin

CAT: 0931-T85419-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T85419-01Size:10 mg
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CAS Number
2170888-39-6
Target
P38 MAPK
Related Pathways
MAPK
Bioactivity
Compound 1a, known as 2-Stearoxyphenethyl phosphocholin, functions as a p38 MAPK inhibitor exhibiting anticancer properties. It potentially targets the p38 MAPK lipid-binding pocket and is recognized for its broad-spectrum anti-tumor and lipid-modulating activities [1].
Smiles
O=P([O-])(OCCC=1C=CC=CC1OCCCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C
Molecular Formula
C31H58NO5P
Molecular Weight
555.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Stearoxyphenethyl phosphocholin
CAS Number2170888-39-6
PubChem CID142741358
IUPAC Name2-(2-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC31H58NO5P
Molecular Weight555.8
XLogP9.7
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count26
Heavy Atom Count38
Formal Charge0
Complexity575
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1CCOP(=O)([O-])OCC[N+](C)(C)C
InChI
InChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-35-31-24-21-20-23-30(31)25-28-36-38(33,34)37-29-26-32(2,3)4/h20-21,23-24H,5-19,22,25-29H2,1-4H3
InChIKey
JJHHONJQMAWVJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Stearoxyphenethyl phosphocholin
CAS: 2170888-39-6
CID: 142741358
Formula: C31H58NO5P
MW: 555.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.8
XLogP39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count26
Exact Mass555.40526095
Monoisotopic Mass555.40526095
Topological Polar Surface Area67.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity575
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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