[3-azanyl-3-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]oxy-pentan-2-yl] (E)-octadec-9-enoate

Systemtic Name: [3-azanyl-3-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]oxy-pentan-2-yl] (E)-octadec-9-enoate Openeye Name: [2-amino-2-(hydroxymethyl)-1-methyl-3-[(E)-octadec-9-enoyl]oxy-butyl] (E)-octadec-9-enoate CAS Name: (E)-9-octadecenoic acid [3-amino-3-(hydroxymethyl)-4-[(E)-1-oxooctadec-9-enoxy]pentan-2-yl] ester IUPAC Name: [3-amino-3-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]oxypentan-2-yl] (E)-octadec-9-enoate Traditional Name: (E)-octadec-9-enoic acid [2-amino-1-methyl-2-methylol-3-[(E)-octadec-9-enoyl]oxy-butyl] ester Formula: C42H79NO5 MolecularWeight: 678.08036

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC(C)C(CO)(C(C)OC(=O)CCCCCCCC=CCCCCCCCC)N

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC(C(N)(C(OC(=O)CCCCCCC/C=C/CCCCCCCC)C)CO)C

InChI

InChI=1S/C42H79NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)47-38(3)42(43,37-44)39(4)48-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,38-39,44H,5-18,23-37,43H2,1-4H3/b21-19+,22-20+