CAS 2752-99-0|1,3-bis[(13Z)-docos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate|Glyceryl tri(cis-13-docosenoate)|1,3-bis[(13Z)-docos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate|Trierucin

General Information

Structure

Molecular Formula

C₆₉H₁₂₈O₆

Molecular Mass

1053.75102

Exact Mass

1052.97109182

Charge

InChI

InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-

InChIKey

XDSPGKDYYRNYJI-IUPFWZBJSA-N

Canonic Smiles

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

Isomeric Smiles

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

25.840618