(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid

• ChemBase ID: 1733
• Molecular Formular: C41H82NO8P
• Molecular Mass: 748.065441
• Monoisotopic Mass: 747.57780522
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
• InChI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
• InChIKey: LVNGJLRDBYCPGB-KDXMTYKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: 2-aminoethoxy(2S)-2,3-bis(octadecanoyloxy)propoxyphosphinic acid
• Synonyms: Di-Stearoyl-3-Sn-Phosphatidylethanolamine; Phosphatidylethanolamine

Database IDs

• PubChem SID: 46506543; 160965189; 46507524
• PubChem CID: 17754131; 17754130

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8688003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 12.22915
• LogD (pH = 7.4): 12.228219
• Log P: 12.22919
• Molar Refractivity: 209.4079 cm^3
• Polarizability: 84.399345 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 43
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.93
• LOG S: -7.29
• Solubility (Water): 4.03e-05 g/l

DETAILS

DrugBank - DB01966

Drug information: experimental

DrugBank - DB04327

Drug information: experimental