(2-{[2-(acetyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 131142
• Molecular Formular: C28H56NO7P
• Molecular Mass: 549.720501
• Monoisotopic Mass: 549.37943977
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h13-14,28H,6-12,15-26H2,1-5H3/b14-13-
• InChIKey: ZBOQHUSCQCEBGK-YPKPFQOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(acetyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: platelet-activating factor
• Synonyms: L-α-Phosphatidylcholine, β-acetyl-γ-O-(octadec-9-cis-enyl); Dehydro-PAF(C18); 1-O-(cis-9-Octadecenyl)-2-acetyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 85966-90-1
• MDL Number: MFCD00063537
• PubChem SID: 162225420; 24898582
• PubChem CID: 24779378

CALCULATED PROPERTIES

• Acid pKa: 1.8550608
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.565383
• LogD (pH = 7.4): 4.5654793
• Log P: 2.5418792
• Molar Refractivity: 161.9892 cm^3
• Polarizability: 59.990597 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: yellow semisolid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%