Molecule ID: 23427222

IUPAC Name: [2-[[(E)-2-methylbut-2-enoyl]amino]-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 the hydroxy group of cystodytin E with the carboxy group of 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 alkaloid ester, an enamide, an enone, an organic heterotetracyclic compound and a secondary carboxamide. It derives from a tiglic acid, an elaidic acid and a cystodytin E.

SMILES: C/C=C(\C)C(O)=NCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C1=CC(=O)c2nccc3c2c1nc1ccccc13

SELFIES: [C][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][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/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36(45)47-35(28-42-40(46)29(3)5-2)32-27-34(44)39-37-31(25-26-41-39)30-22-20-21-23-33(30)43-38(32)37/h5,12-13,20-23,25-27,35H,4,6-11,14-19,24,28H2,1-3H3,(H,42,46)/b13-12+,29-5+

Molecular Properties:
- Polar Surface Area: 98.2 Ų
- LogP: 10.0