Molecule ID: 52952638

IUPAC Name: S-[10-(4,5-dimethoxy-3-methyl-6-oxopyran-2-yl)decyl] ethanethioate

Description: The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a thioester.

SMILES: COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC

SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch1][P][C][C][C][C][C][C][C][C][C][C][S][C][Branch1][C][C][=O][O][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][O][C]

InChI: InChI=1S/C20H32O5S/c1-15-17(25-20(22)19(24-4)18(15)23-3)13-11-9-7-5-6-8-10-12-14-26-16(2)21/h5-14H2,1-4H3

Molecular Properties:
- Polar Surface Area: 87.1 Ų
- LogP: 5.0