(2-{[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 167958
• Molecular Formular: C28H48NO7P
• Molecular Mass: 541.656981
• Monoisotopic Mass: 541.31683951
• SMILES: C([C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO)OP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO
• InChI: InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m1/s1
• InChIKey: UUZCIIYFIOLREQ-WJPZTBRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: (7R,13Z,16Z,19Z,22Z,25Z)-4-Hydroxy-7-(hydroxymethyl)-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphaoctacosa-13,16,19,22,25-pentaen-1-aminium 4-Oxide; 2-Eicosapentaenoyl-sn-glycerol-3-phosphocholine

Database IDs

• CAS Number: 112667-21-7
• PubChem SID: 162262091
• PubChem CID: 71316309

CALCULATED PROPERTIES

• Acid pKa: 1.8550618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1849127
• LogD (pH = 7.4): 3.1850088
• Log P: 1.1614089
• Molar Refractivity: 166.2607 cm^3
• Polarizability: 58.942482 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false