Molecule ID: 11487079

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

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 a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone and a diol.

SMILES: O=C1CC[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)CC[C@H](O)[C@@H]5N4C1=O)C(=O)N23

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

InChI: InChI=1S/C18H20N2O6S2/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/h7-8,11-14,23-24H,1-6H2/t7-,8-,11+,12+,13-,14-,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -1.7