Molecule ID: 23427221

IUPAC Name: [2-(3-methylbut-2-enoylamino)-1-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl] (E)-octadec-9-enoate

Description: The molecule is an alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an enamide, an enone, an organic heterotetracyclic compound, an alkaloid ester and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid, an elaidic acid and a cystodytin D.

SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(CN=C(O)C=C(C)C)C1=CC(=O)c2nccc3c2c1nc1ccccc13

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

InChI: InChI=1S/C40H51N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37(46)47-35(28-42-36(45)26-29(2)3)32-27-34(44)40-38-31(24-25-41-40)30-21-19-20-22-33(30)43-39(32)38/h11-12,19-22,24-27,35H,4-10,13-18,23,28H2,1-3H3,(H,42,45)/b12-11+

Molecular Properties:
- Polar Surface Area: 98.2 Ų
- LogP: 10.3