Molecule ID: 10347061

IUPAC Name: 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione

Description: The molecule is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a peroxol, a bridged compound, a cyclic ether, an organic heterotricyclic compound, a beta-diketone, an enone, an aromatic ketone and a beta-triketone.

SMILES: CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(OO)C3)C1(C)C

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

InChI: InChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(39-37)31(7,8)38-28)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 6.8