Molecule ID: 23427919

IUPAC Name: (1R,3S,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-46,2'-oxolane]-20,49,60-triol

Description: The molecule is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran. 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(CCCO5)[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][#Branch1][C][C][C][O][Ring1][Branch1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring1][N][O][C@H1][Ring2][Ring1][Ring1][C][C@H1][Ring2][Ring1][#Branch1][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/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6-,15-10-/t28-,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: 181.0 Ų
- LogP: 4.7