Molecule ID: 5311333

IUPAC Name: (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,5'-oxolane]-3',19,48,59-tetrol

Description: The molecule is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. 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]9O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]9O[C@@H]8C[C@@H]7O[C@@H]6C=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@@H1][Branch1][=Branch2][/C][=C][/C@H1][Branch1][C][O][C][O][C][=C][C][C@@H1][Ring1][=N][O][C@@H1][Ring2][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O][C@@H1][Ring2][Ring1][O][C][=C][C@@H1][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][#Branch1][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][=N][Branch1][C][C][O][C@@H1][Ring2][Branch1][C][C][Ring2][=Branch1][=C]

InChI: InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/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-,58+,59+,60-/m1/s1

Molecular Properties:
- Polar Surface Area: 241.0 Ų
- LogP: 2.5