Molecule ID: 11480314

IUPAC Name: 2-[14,19-bis[2-(dimethylamino)ethyl]-6,7,11,12,21,22-hexamethoxy-5,13,20-tris(methylsulfanyl)-2,9,16,17-tetrathiatetracyclo[16.4.0.03,8.010,15]docosa-1(22),3,5,7,10,12,14,18,20-nonaen-4-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, a marine metabolite and an antineoplastic agent. It is an aromatic ether, an aryl sulfide, a tertiary amino compound, an organic heterotetracyclic compound and an organosulfur heterocyclic compound.

SMILES: COc1c(SC)c(CCN(C)C)c2ssc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3sc2c1OC

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

InChI: InChI=1S/C39H57N3O6S7/c1-40(2)19-16-22-31(49-13)25(43-7)28(46-10)37-34(22)52-38-29(47-11)26(44-8)32(50-14)23(17-20-41(3)4)35(38)54-55-36-24(18-21-42(5)6)33(51-15)27(45-9)30(48-12)39(36)53-37/h16-21H2,1-15H3

Molecular Properties:
- Polar Surface Area: 242.0 Ų
- LogP: 10.6