Molecule ID: 21774994

IUPAC Name: (1R,3S,3'S,4Z,7R,9S,11R,13S,19R,20R,21S,23R,26S,28R,30Z,33S,35R,37S,39R,41S,43R,44S,45S,46R,48S,49S,50S,51R,53S,55R,57R,59S,60R)-44,45,50,55,59-pentamethylspiro[2,8,12,18,22,27,34,38,42,47,52,58-dodecaoxadodecacyclo[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]henhexaconta-4,15,24,30-tetraene-46,5'-oxolane]-3',20,49,60-tetrol

Description: The molecule is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring. It has a role as a metabolite.

SMILES: C[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](O)[C@@H]4O[C@]5(C[C@H](O)CO5)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C/C=C\C[C@H]5O[C@H]6C=C[C@H]7O[C@H]8[C@H](O)[C@H]9OCC=CC[C@@H]9O[C@@H]8C[C@@H]7O[C@@H]6C/C=C\[C@@H]5O[C@@H]4C[C@@H](O)[C@]3(C)O[C@@H]2C1

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

InChI: InChI=1S/C57H82O17/c1-27-19-39-41(22-45-51(71-39)29(3)49(60)55-52(72-45)28(2)30(4)57(74-55)25-31(58)26-63-57)68-43-24-48-56(5,73-44(43)20-27)47(59)23-42-35(69-48)12-7-6-11-32-33(66-42)14-10-15-34-36(64-32)16-17-37-40(65-34)21-46-54(70-37)50(61)53-38(67-46)13-8-9-18-62-53/h6-10,14,16-17,27-55,58-61H,11-13,15,18-26H2,1-5H3/b7-6-,14-10-/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: 3.8