Molecule ID: 101611880

IUPAC Name: [(2S)-1-dodecanoyloxy-3-hexadecanoyloxypropan-2-yl] octadecanoate

Description: The molecule is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively.

SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 20.9