[(2S,3R,4E,8E)-2-azido-9-methyl-1-oxidanyl-octadeca-4,8-dien-3-yl] benzoate

Systemtic Name: [(2S,3R,4E,8E)-2-azido-9-methyl-1-oxidanyl-octadeca-4,8-dien-3-yl] benzoate Openeye Name: [(1R,2E,6E)-1-[(1S)-1-azido-2-hydroxy-ethyl]-7-methyl-hexadeca-2,6-dienyl] benzoate CAS Name: benzoic acid [(2S,3R,4E,8E)-2-azido-1-hydroxy-9-methyloctadeca-4,8-dien-3-yl] ester IUPAC Name: [(2S,3R,4E,8E)-2-azido-1-hydroxy-9-methyloctadeca-4,8-dien-3-yl] benzoate Traditional Name: benzoic acid [(1R,2E,6E)-1-[(1S)-1-azido-2-hydroxy-ethyl]-7-methyl-hexadeca-2,6-dienyl] ester Formula: C26H39N3O3 MolecularWeight: 441.60616

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(=CCCC=CC(C(CO)N=[N+]=[N-])OC(=O)C1=CC=CC=C1)C

Isomeric SMILES

CCCCCCCCC/C(=C/CC/C=C/[C@H]([C@H](CO)N=[N+]=[N-])OC(=O)C1=CC=CC=C1)/C

InChI

InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25(24(21-30)28-29-27)32-26(31)23-18-13-10-14-19-23/h10,13-15,17-20,24-25,30H,3-9,11-12,16,21H2,1-2H3/b20-15+,22-17+/t24-,25+/m0/s1