(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 132527
• Molecular Formular: C42H80NO8P
• Molecular Mass: 758.060261
• Monoisotopic Mass: 757.56215516
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1
• InChIKey: JLPULHDHAOZNQI-ZTIMHPMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: lecithin
• Synonyms: 1-Hexadecanoyl-2-(cis-9,12-octadecadienoyl)-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine, 2-linoleoyl-1-palmitoyl; 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 17708-90-6
• MDL Number: MFCD00082428
• Beilstein Number: 5209585
• PubChem SID: 24899049; 162226804
• PubChem CID: 5287971

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.302594
• LogD (pH = 7.4): 10.3026905
• Log P: 8.27909
• Molar Refractivity: 227.3003 cm^3
• Polarizability: 85.58359 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

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: ≥97% (GC); ≥99% (TLC)