Molecule ID: 5470005

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

Description: The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 7-[5-methyl-2-oxo-2,5-dihydrofuran-3-yl]heptyl at position 2 and a 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 butenolide, a member of oxolanes, a polyketide, a secondary alcohol and a triol.

SMILES: CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O1

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C@H1][Branch1][C][O][C@@H1][C][C][C@@H1][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][=C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O][O][Ring2][Ring1][Ring1]

InChI: InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33(38)34(39)26-27-35(40)36-28-25-32(43-36)23-20-17-15-16-19-22-31-29-30(2)42-37(31)41/h14,18,29-30,32-36,38-40H,3-13,15-17,19-28H2,1-2H3/b18-14-/t30-,32+,33+,34+,35-,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 10.6