Molecule ID: 10256066

IUPAC Name: 8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-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. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol, 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)O)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][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][C][Ring2][Ring1][#C][Branch1][C][C][C]

InChI: InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)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: 80.7 Ų
- LogP: 6.7