disodium (2R)-1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate

• ChemBase ID: 155509
• Molecular Formular: C35H67Na2O8P
• Molecular Mass: 692.854981
• Monoisotopic Mass: 692.4368943
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C35H69O8P.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h33H,3-32H2,1-2H3,(H2,38,39,40);;/q;2*+1/p-2/t33-;;/m1../s1
• InChIKey: NFRFUGBXJTXTMZ-QYKZUBHNSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R)-1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: disodium (2R)-1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate
• Synonyms: 3-sn-Phosphatidic acid, 1,2-dipalmitoyl sodium salt; 1,2-Dipalmitoyl-sn-glycero-3-phosphate sodium salt; 3-sn-Phosphatidic acid, 1,2-dipalmitoyl monosodium salt; L-β,γ-Dipalmitoyl-α-phosphatidic acid monosodium salt; 1,2-Dipalmitoyl-sn-glycero-3-phosphate monosodium salt

Database IDs

• CAS Number: 169051-60-9
• MDL Number: MFCD00042642
• PubChem SID: 162249647; 24898481; 24845518
• PubChem CID: 643979

CALCULATED PROPERTIES

• Acid pKa: 1.317406
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 9.45187
• LogD (pH = 7.4): 8.430239
• Log P: 11.879528
• Molar Refractivity: 176.3284 cm^3
• Polarizability: 71.36105 Å^3
• Polar Surface Area: 125.02 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (TLC); ≥99%
• Empirical Formula (Hill Notation): C35H68NaO8P; C35H69O8P · xNa+