Molecule ID: 70697803

IUPAC Name: 4-[2-hydroxy-7-[5-[(Z)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one

Description: The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a butenolide, a tetrol, a secondary alcohol and a polyketide.

SMILES: CCCCCCCCCCCC/C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1

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

InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 9.1