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

• ChemBase ID: 133742
• Molecular Formular: C41H82NO8P
• Molecular Mass: 748.065441
• Monoisotopic Mass: 747.57780522
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=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-/m1/s1
• InChIKey: LVNGJLRDBYCPGB-LDLOPFEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethoxy)[(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid
• IUPAC Traditional name: L-β,gamm
• Synonyms: 1,2-Dioctadecanoyl-sn-glycero-3-phosphoethanolamine; 3-sn-Phosphatidylethanolamine, 1,2-distearoyl; L-β,γ-Distearoyl-α-cephalin; 1,2-Distearoyl-sn-glycero-3-phosphoethanolamine

Database IDs

• CAS Number: 1069-79-0
• EC Number: 213-963-9
• MDL Number: MFCD00036777
• Beilstein Number: 1730641
• PubChem SID: 162228019; 24898422
• PubChem CID: 447078

CALCULATED PROPERTIES

• 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

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

Product Information

• Purity: ≥99%; ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C41H82NO8P