Molecule ID: 124202369

IUPAC Name: [(8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaen-4-yl] hydrogen sulfate

Description: The molecule is a spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has a role as a plant metabolite. It is an aryl sulfate, an azamacrocycle, a cyclic ether, an aromatic ether, a secondary amino compound, an enamide, a spermidine alkaloid and a secondary carboxamide. It derives from a 4-coumaric acid.

SMILES: O=S(=O)(O)Oc1ccc2cc1Oc1ccc(cc1)/C=C/C(O)=NCCCNCCCCN=C(O)/C=C/2

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][=C][Branch1][C][O][/C][=C][-/Ring2][Ring1][N]

InChI: InChI=1S/C25H29N3O7S/c29-24-12-7-19-4-9-21(10-5-19)34-23-18-20(6-11-22(23)35-36(31,32)33)8-13-25(30)27-16-2-1-14-26-15-3-17-28-24/h4-13,18,26H,1-3,14-17H2,(H,27,30)(H,28,29)(H,31,32,33)/b12-7+,13-8+

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 0.2