1-(hexadecanoyloxy)-3-(octadec-10-enoyloxy)(2H5)propan-2-yl octadeca-9,12-dienoate

• ChemBase ID: 136341
• Molecular Formular: C55H100O6
• Molecular Mass: 857.3789
• Monoisotopic Mass: 856.75199092
• SMILES: C(C(COC(=O)CCCCCCCC/C=C/CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCC/C=C/CCCCCCC
• InChI: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,22,25-26,28,52H,4-16,18-19,21,23-24,27,29-51H2,1-3H3
• InChIKey: FHSLPRLHVWRPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-(octadec-10-enoyloxy)(^2H₅)propan-2-yl octadeca-9,12-dienoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-(octadec-10-enoyloxy)(^2H₅)propan-2-yl octadeca-9,12-dienoate
• Synonyms: rac-Glyceryl-d5-2-linoleate-3-oleate-1-palmitate; rac-甘油-d5-2-亚油酸酯-3-油酸酯-1-棕榈酸酯

Database IDs

• PubChem SID: 162230611
• PubChem CID: 71309746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.616657
• LogD (pH = 7.4): 19.616657
• Log P: 19.616657
• Molar Refractivity: 263.0441 cm^3
• Polarizability: 103.651505 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

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

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Shipped in: dry ice
• Mol. Weight: mol wt 862.31 by atom % calculation
• Empirical Formula (Hill Notation): C55D5H95O6

DETAILS

Sigma Aldrich - 730068

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.