Molecule ID: 11248709

IUPAC Name: (1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-5,15-dihydroxy-6,16-dimethoxy-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, an ether and a diol.

SMILES: CO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@H](OC)[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1O

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

InChI: InChI=1S/C20H24N2O8S2/c1-29-11-3-9(23)7-5-19-18(28)22-14-8(10(24)4-12(30-2)16(14)26)6-20(22,32-31-19)17(27)21(19)13(7)15(11)25/h7-8,11-16,25-26H,3-6H2,1-2H3/t7-,8-,11+,12+,13-,14-,15+,16+,19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -2.6