3-(hexadecanoyloxy)-2-[(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadec-9-enoyloxy]propyl octadec-9-enoate

• ChemBase ID: 136441
• Molecular Formular: C55H102O6
• Molecular Mass: 877.26256708
• Monoisotopic Mass: 876.82802807
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3])COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/i2+1,5+1,8+1,11+1,14+1,17+1,20+1,23+1,26+1,28+1,31+1,34+1,37+1,40+1,43+1,46+1,49+1,55+1
• InChIKey: JFISYPWOVQNHLS-KJCKUEDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecanoyloxy)-2-[(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadec-9-enoyloxy]propyl octadec-9-enoate
• IUPAC Traditional name: 3-(hexadecanoyloxy)-2-[(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadec-9-enoyloxy]propyl octadec-9-enoate
• Synonyms: 1,2-Dioleoyl-3-palmitoyl-rac-glycerol-(2-oleoyl-13C18); rac-Glyceryl-2-oleate-13C18-3-oleate-1-palmitate

Database IDs

• MDL Number: MFCD19704791
• PubChem SID: 162230711
• PubChem CID: 71309814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.978579
• LogD (pH = 7.4): 19.978579
• Log P: 19.978579
• Molar Refractivity: 261.9275 cm^3
• Polarizability: 103.888466 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+18

Safety Information

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

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 877.08 by atom % calculation
• Empirical Formula (Hill Notation): 13C18C37H102O6

DETAILS

Sigma Aldrich - 741124

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.