1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl octadecanoate

• ChemBase ID: 131190
• Molecular Formular: C55H106O6
• Molecular Mass: 863.42654
• Monoisotopic Mass: 862.79894111
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H106O6/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/h52H,4-51H2,1-3H3
• InChIKey: SDNYRTVJOFMYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl octadecanoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl octadecanoate
• Synonyms: 1,2-Dioctadecanoyl-3-hexadecanoyl-rac-glycerol; 1,2-Distearoyl-3-palmitoyl-rac-glycerol

Database IDs

• CAS Number: 5281-50-5
• MDL Number: MFCD00057787
• PubChem SID: 24893781; 162225468
• PubChem CID: 545690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.702423
• LogD (pH = 7.4): 20.702423
• Log P: 20.702423
• Molar Refractivity: 259.6943 cm^3
• Polarizability: 104.36294 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 54
• 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%