Molecule ID: 11488689

IUPAC Name: (1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-5,15-dihydroxy-6,16-bis(sulfanyl)-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 cyclic ketone, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a dithiol and a diol.

SMILES: O=C1C[C@@H](S)[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)C[C@@H](S)[C@H](O)[C@@H]5N4C1=O)C(=O)N23

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

InChI: InChI=1S/C18H20N2O6S4/c21-7-1-9(27)13(23)11-5(7)3-17-15(25)20-12-6(8(22)2-10(28)14(12)24)4-18(20,30-29-17)16(26)19(11)17/h5-6,9-14,23-24,27-28H,1-4H2/t5-,6-,9-,10-,11-,12-,13+,14+,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: -1.7