(2-{[(2R)-3-(hexadecanoyloxy)-2-[(18-13C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 136409
• Molecular Formular: C42H82NO8P
• Molecular Mass: 761.06879584
• Monoisotopic Mass: 760.58116006
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCC[13CH3]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCC[13CH3])COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/t40-/m1/s1/i1+1
• InChIKey: WTJKGGKOPKCXLL-ZOYWJWPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-3-(hexadecanoyloxy)-2-[(18-^1^3C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-3-(hexadecanoyloxy)-2-[(18-^1^3C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: 2-Oleoyl-18-13C-1-palmitoyl-sn-glycero-3-phosphocholine

Database IDs

• MDL Number: MFCD19704770
• PubChem SID: 162230679
• PubChem CID: 71309785

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.6645155
• LogD (pH = 7.4): 10.664612
• Log P: 8.641012
• Molar Refractivity: 226.1837 cm^3
• Polarizability: 85.82576 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % 13C
• Mol. Weight: mol wt 761.04 by atom % calculation
• Empirical Formula (Hill Notation): 13CC41H82NO8P

DETAILS

Sigma Aldrich - 733172

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.