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Azelaoyl PAF

CAT: 0607-C5767-5Size: 5 mg (Solution)Dry Ice: NoHazardous: No
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CAT#:0607-C5767-5Size:5 mg (Solution)
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CAS Number
354583-69-0
Product Name Alternative
(R) -2- ((8-carboxyoctanoyl) oxy) -3- (hexadecyloxy) propyl (2- (trimethylammonio) ethyl) phosphate
Purity
0.98
Solubility
≤8mg/ml in DMSO;33mg/ml in dimethyl formamide
Smiles
CCCCCCCCCCCCCCCCOC[C@H] (COP ([O-]) (OCC[N+] (C) (C) C) =O) OC (CCCCCCCC (O) =O) =O
Molecular Formula
C33H66NO9P
Molecular Weight
651.85
Storage Conditions
Store at -20°C
Physical Properties
A solution in ethanol. To change the solvent, simply evaporate the ethanol under a gentle stream of nitrogen and immediately add the solvent of choice.

Chemical Information

PC(O-16:0/9:0(Cooh))

1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively. It has a role as a PPARgamma agonist. It is functionally related to a nonanedioic acid. It is a conjugate acid of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-).

CAS Number354583-69-0
PubChem CID17757205
IUPAC Name[(2R)-2-(8-carboxyoctanoyloxy)-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC33H66NO9P
Molecular Weight651.9
XLogP8.3
Topological Polar Surface Area131
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count34
Heavy Atom Count44
Formal Charge0
Complexity737
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/t31-/m1/s1
InChIKey
ZDFOCDTXDPKJKA-WJOKGBTCSA-N
Chemical Structure
2D Structure
2D structure of PC(O-16:0/9:0(Cooh))
CAS: 354583-69-0
CID: 17757205
Formula: C33H66NO9P
MW: 651.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight651.9
XLogP38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count34
Exact Mass651.44751968
Monoisotopic Mass651.44751968
Topological Polar Surface Area131 Ų
Heavy Atom Count44
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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