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

• ChemBase ID: 3964
• Molecular Formular: C44H80NO8P
• Molecular Mass: 782.081661
• Monoisotopic Mass: 781.56215516
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14+,17-15+,22-20+,23-21+/t42-/m0/s1
• InChIKey: FVXDQWZBHIXIEJ-QLMRABNMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 46506549; 160967399
• PubChem CID: 46936959

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.467888
• LogD (pH = 7.4): 10.467984
• Log P: 8.444385
• Molar Refractivity: 238.7355 cm^3
• Polarizability: 88.782486 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.68
• LOG S: -7.42
• Solubility (Water): 3.16e-05 g/l

DETAILS

DrugBank - DB04372

Drug information: experimental