Molecule ID: 46174046

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

Description: The molecule is a spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. It derives from a ferulic acid and a trans-sinapic acid.

SMILES: COc1cc(/C=C/C(=O)N(CCCCN=C(O)/C=C/c2cc(OC)c(O)c(OC)c2)CCCN=C(O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O

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

InChI: InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: 3.8