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

• ChemBase ID: 2052
• 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-/m0/s1
• InChIKey: JLPULHDHAOZNQI-GSZNELEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(S)-((2S)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(S)-((2S)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium
• Synonyms: Palmitoyl-Linoleoyl Phosphatidylcholine

Database IDs

• PubChem SID: 46507296; 160965506
• PubChem CID: 46936342

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: 5.48
• LOG S: -7.51
• Solubility (Water): 2.53e-05 g/l

DETAILS

DrugBank - DB02306

Drug information: experimental