Molecule ID: 2693

IUPAC Name: 14-(hydroxymethyl)-3-[3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

Description: The molecule is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound.

SMILES: CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C

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

InChI: InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3

Molecular Properties:
- Polar Surface Area: 240.0 Ų
- LogP: 1.9