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

Systemtic Name: [(2S,3R,4E,8E)-2-azanyl-9-methyl-1-oxidanyl-octadeca-4,8-dien-3-yl] benzoate hydrochloride Openeye Name: [(1R,2E,6E)-1-[(1S)-1-amino-2-hydroxy-ethyl]-7-methyl-hexadeca-2,6-dienyl] benzoate hydrochloride CAS Name: benzoic acid [(2S,3R,4E,8E)-2-amino-1-hydroxy-9-methyloctadeca-4,8-dien-3-yl] ester hydrochloride IUPAC Name: [(2S,3R,4E,8E)-2-amino-1-hydroxy-9-methyloctadeca-4,8-dien-3-yl] benzoate hydrochloride Traditional Name: benzoic acid [(1R,2E,6E)-1-[(1S)-1-amino-2-hydroxy-ethyl]-7-methyl-hexadeca-2,6-dienyl] ester hydrochloride Formula: C26H42ClNO3 MolecularWeight: 452.06958

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(=CCCC=CC(C(CO)N)OC(=O)C1=CC=CC=C1)C.Cl

Isomeric SMILES

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

InChI

InChI=1S/C26H41NO3.ClH/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25(24(27)21-28)30-26(29)23-18-13-10-14-19-23;/h10,13-15,17-20,24-25,28H,3-9,11-12,16,21,27H2,1-2H3;1H/b20-15+,22-17+;/t24-,25+;/m0./s1