Ciguatoxin, 3,4,6,7-tetrahydro-4-hydroxy-7-oxo-

CAS Registry Number®

287732-85-8
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CAS Name

Ciguatoxin, 3,4,6,7-tetrahydro-4-hydroxy-7-oxo-

Molecular Formula

C60H88O21

Molecular Mass

1145.33

Cite this Page

Ciguatoxin, 3,4,6,7-tetrahydro-4-hydroxy-7-oxo-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=287732-85-8 (retrieved 2024-09-20) (CAS RN: 287732-85-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-32(64)25-69-60)73-45-22-51-59(5,80-46(45)15-26)50(66)21-44-35(75-51)9-7-6-8-34-36(72-44)10-11-38-37(70-34)12-13-39-42(71-38)19-49-57(76-39)53(68)56-47(74-49)18-30(62)17-40(77-56)33(65)16-31(63)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6-/t26-,27+,28+,29+,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

InChIKey

InChIKey=STINGUNOUQIMKH-KLACYVQBSA-N

SMILES

C[C@@H]1[C@@]2(O[C@@]3([C@@]([C@H]1C)(O[C@@]4([C@@]([C@@H](C)[C@@H]3O)(O[C@@]5([C@@](C4)(O[C@@]6([C@@](C[C@H](C)C5)(O[C@]7(C)[C@@](C6)(O[C@@]8([C@@](C[C@H]7O)(O[C@@]9([C@@](C/C=C\C8)(O[C@@]%10([C@@](C=C9)(O[C@@]%11([C@@](C=C%10)(O[C@@]%12([C@@](C%11)(O[C@@]%13([C@@]([C@H]%12O)(O[C@@H]([C@H](C[C@@H](CO)O)O)CC(=O)C%13)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])OC[C@@H](O)C2

Canonical SMILES

O=C1CC(OC2C(O)C3OC4C=CC5OC6CC=CCC7OC8CC9OC%10CC%11OC%12C(OC%13(OCC(O)C%13)C(C)C%12C)C(O)C(C)C%11OC%10CC(C)CC9OC8(C)C(O)CC7OC6C=CC5OC4CC3OC2C1)C(O)CC(O)CO

Other Names for this Substance

  • Ciguatoxin, 3,4,6,7-tetrahydro-4-hydroxy-7-oxo-
  • 4-Hydroxy-7-oxociguatoxin