Molecule ID: 11293291

IUPAC Name: (1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,12-dione

Description: The molecule is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a lactam, a tetrol, an organic disulfide, a bridged compound and a secondary alcohol.

SMILES: O=C1N2[C@H]3[C@H](C[C@]24SS[C@]12C[C@H]1[C@@H]([C@@H](O)CC[C@@H]1O)N2C4=O)[C@@H](O)CC[C@@H]3O

SELFIES: [O][=C][N][C@H1][C@H1][Branch2][Ring1][S][C][C@][Ring1][Branch1][S][S][C@][Ring1][=Branch2][C][C@H1][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][#Branch1][O][N][Ring1][O][C][Ring1][#C][=O][C@@H1][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C18H24N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-14,21-24H,1-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: -1.2