Molecule ID: 11657934

IUPAC Name: 2-[4-[2-(dimethylamino)ethyl]-1,2,7,8-tetramethoxy-3,9-bis(methylsulfanyl)benzo[c][1,2,5]benzotrithiepin-10-yl]-N,N-dimethylethanamine

Description: The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a tertiary amino compound.

SMILES: COc1c(SC)c(CCN(C)C)c2sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c1OC

SELFIES: [C][O][C][=C][Branch1][Ring1][S][C][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][=C][S][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][S][C][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][=C][Ring1][P][S][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P][O][C]

InChI: InChI=1S/C26H38N2O4S5/c1-27(2)13-11-15-21(33-9)18(30-6)20(32-8)26-23(15)35-25-19(31-7)17(29-5)22(34-10)16(12-14-28(3)4)24(25)36-37-26/h11-14H2,1-10H3

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: 7.4