(2-{[3-(heptadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)bis(2H3)methylmethylazanium

• ChemBase ID: 136343
• Molecular Formular: C43H82NO8P
• Molecular Mass: 772.086841
• Monoisotopic Mass: 771.57780522
• SMILES: C[N+](C)(CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3
• InChIKey: ZSKWZJYUVZYDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(heptadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)bis(^2H₃)methylmethylazanium
• IUPAC Traditional name: (2-{[3-(heptadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)bis(^2H₃)methylmethylazanium
• Synonyms: 2-Linoleoyl-1-palmitoyl-rac-glycero-3-phosphocholine-(trimethyl-d9); 2-亚麻酰-1-棕榈酰-rac-甘油-3-磷酸胆碱 (三甲基-d9)

Database IDs

• PubChem SID: 162230613
• PubChem CID: 71309749

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.747163
• LogD (pH = 7.4): 10.747259
• Log P: 8.7236595
• Molar Refractivity: 231.9013 cm^3
• Polarizability: 87.42447 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+9

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 766.94 by atom % calculation
• Empirical Formula (Hill Notation): C42D9H71NO8P

DETAILS

Sigma Aldrich - 730033

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.