Ciguatoxin 3C

CAS Registry Number®

148471-85-6
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CAS Name

Ciguatoxin 3C

Molecular Formula

C57H82O16

Molecular Mass

1023.25

Cite this Page

Ciguatoxin 3C.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=148471-85-6 (retrieved 2024-04-29) (CAS RN: 148471-85-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    168-169 °C

Source(s)

Other Names and Identifiers

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

InChIKey

InChIKey=BFXGFCYTZARNGN-IUGRQHGISA-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@@](CC=C9)(O[C@@]%11([C@@](C=C%10)(O[C@@]%12([C@@](C%11)(O[C@@]%13([C@@]([C@H]%12O)(OCC=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

OC1C2OCC=CCC2OC3CC4OC5CC=CC6OC7CC(O)C8(OC9CC(C)CC%10OC%11C(OC%12C(OC%13(OCCC%13)C(C)C%12C)C(O)C%11C)CC%10OC9CC8OC7CC=CCC6OC5C=CC4OC13)C

Other Names for this Substance

  • Ciguatoxin 3C
  • CTX 3C
  • P-CTX-3C
  • Ciguatoxin CTX 3C
  • (-)-Ciguatoxin CTX 3C

CAS INSIGHTSTM
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