Molecule ID: 21598365

IUPAC Name: (1R,9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione

Description: The molecule is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an enol ether, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an indole alkaloid.

SMILES: C=CC(C)(C)[C@]12C=C(OC)C(=O)N3/C(=C/c4cnc[nH]4)C(O)=N[C@@]31N(OC)c1ccccc12

SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C@][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][/C][=Branch1][=Branch2][=C][/C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@][Ring1][N][Ring2][Ring1][Ring1][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N]

InChI: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 99.8 Ų
- LogP: 3.4