(2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium hydrate

• ChemBase ID: 156646
• Molecular Formular: C40H82NO9P
• Molecular Mass: 752.054141
• Monoisotopic Mass: 751.57271984
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-].O
• InChI: InChI=1S/C40H80NO8P.H2O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h38H,6-37H2,1-5H3;1H2/t38-;/m1./s1
• InChIKey: PBEPCLGWQXMHJB-XVYLPRMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium hydrate
• IUPAC Traditional name: dipalmitoylphosphatidylcholine hydrate
• Synonyms: 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine, 1,2-dipalmitoyl; L-β,γ-Dipalmitoyl-α-lecithin; 1,2-Dipalmitoyl-sn-glycero-3-phosphocholine monohydrate

Database IDs

• CAS Number: 148383-51-1
• EC Number: 200-567-6
• MDL Number: MFCD00150475
• Beilstein Number: 1917966
• PubChem SID: 162250783
• PubChem CID: 45051996

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.1373005
• LogD (pH = 7.4): 10.137397
• Log P: 8.113796
• Molar Refractivity: 215.8651 cm^3
• Polarizability: 82.38789 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 40
• 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: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C40H80NO8P · H2O