Molecule ID: 124079399

IUPAC Name: (1R,9S,14E)-2,11-dihydroxy-14-(1H-imidazol-5-ylmethylidene)-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 tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has a role as a mycotoxin and an antibacterial agent. It is an enol, an indole alkaloid, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an olefinic compound.

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

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

InChI: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 2.5