[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxidanyl-propan-2-yl] henicosanoate

Systemtic Name: [(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxidanyl-propan-2-yl] henicosanoate Openeye Name: [(1S)-1-(hydroxymethyl)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-ethyl] henicosanoate CAS Name: heneicosanoic acid [(2S)-1-hydroxy-3-[(9Z,12Z)-1-oxooctadeca-9,12-dienoxy]propan-2-yl] ester IUPAC Name: [(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] henicosanoate Traditional Name: heneicosanoic acid [(1S)-1-methylol-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-ethyl] ester Formula: C42H78O5 MolecularWeight: 663.06572

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,40,43H,3-11,13,15-17,19-21,23-39H2,1-2H3/b14-12-,22-18-/t40-/m0/s1