Ciguatoxin, 54-deoxy-50-hydroxy-

CAS Registry Number®

263336-54-5
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CAS Name

Ciguatoxin, 54-deoxy-50-hydroxy-

Molecular Formula

C60H86O19

Molecular Mass

1111.31

Cite this Page

Ciguatoxin, 54-deoxy-50-hydroxy-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=263336-54-5 (retrieved 2024-09-19) (CAS RN: 263336-54-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14+/t29-,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

InChIKey

InChIKey=WWCIRTDYOZROQE-PVMOZVKCSA-N

SMILES

C[C@@H]1[C@]2(O[C@@]3([C@@](C1(C)O)(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=C/[C@@H](CO)O)C=CC%13)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])CCCO2

Canonical SMILES

OCC(O)C=CC1OC2C(O)C3OC4C=CC5OC6CC=CCC7OC8CC9OC%10CC%11OC%12C(OC%13(OCCC%13)C(C)C%12(O)C)C(O)C(C)C%11OC%10CC(C)CC9OC8(C)C(O)CC7OC6C=CC5OC4CC3OC2CC=C1

Other Names for this Substance

  • Ciguatoxin, 54-deoxy-50-hydroxy-
  • 54-Deoxy-50-hydroxyciguatoxin