Molecule ID: 90659865

IUPAC Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide

Description: The molecule is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has a role as a plant metabolite. It is a secondary amino compound, a polyphenol, an aromatic ether, an enamide and a secondary carboxamide. It derives from a spermidine and a trans-sinapic acid. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).

SMILES: COc1cc(/C=C/C(O)=NCCCCNCCCN=C(O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][#Branch2][/C][=C][/C][Branch1][C][O][=N][C][C][C][C][N][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch1][O]

InChI: InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 2.8