(2-{[(S)-((2S)-2,3-bis(octadecanoyloxy)propyl phosphonato)]oxy}ethyl)trimethylazanium

• ChemBase ID: 3795
• Molecular Formular: C44H88NO8P
• Molecular Mass: 790.145181
• Monoisotopic Mass: 789.62475541
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H88NO8P/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/h42H,6-41H2,1-5H3/t42-/m0/s1
• InChIKey: NRJAVPSFFCBXDT-WBCKFURZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(S)-((2S)-2,3-bis(octadecanoyloxy)propyl phosphonato)]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(S)-((2S)-2,3-bis(octadecanoyloxy)propyl phosphonato)]oxy}ethyl)trimethylazanium
• Synonyms: Di-Stearoyl-3-Sn-Phosphatidylcholine

Database IDs

• PubChem SID: 160967232; 46507572
• PubChem CID: 10417837; 5313335

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.915575
• LogD (pH = 7.4): 11.915671
• Log P: 9.892071
• Molar Refractivity: 234.2691 cm^3
• Polarizability: 89.74931 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.83
• LOG S: -7.45
• Solubility (Water): 2.96e-05 g/l

DETAILS

DrugBank - DB04178

Drug information: experimental