Molecule ID: 24896704

IUPAC Name: 2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one

Description: The molecule is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.

SMILES: CC1=C(CC/C(C)=C/CC/C(=C\C=C\C2=CC(=O)OC2O)CO)C(C)(C)CCC1

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

InChI: InChI=1S/C25H36O4/c1-18(13-14-22-19(2)9-7-15-25(22,3)4)8-5-10-20(17-26)11-6-12-21-16-23(27)29-24(21)28/h6,8,11-12,16,24,26,28H,5,7,9-10,13-15,17H2,1-4H3/b12-6+,18-8+,20-11+

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 4.8