Carboxyyessotoxin

CAS Registry Number®

262842-91-1

CAS Name

Carboxyyessotoxin

Molecular Formula

C55H82O23S2

Molecular Mass

1175.36

Cite this Page

Carboxyyessotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=262842-91-1 (retrieved 2024-11-25) (CAS RN: 262842-91-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+/t27-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,51+,52+,53-,54+,55-/m0/s1

InChIKey

InChIKey=BQABHFBKXNDLTF-CDKUGOBNSA-N

SMILES

C[C@]12[C@@](O[C@]3([C@]([C@H]1O)(O[C@]4([C@](C3)(O[C@]5([C@](C)(CC[C@@H]4C)O[C@@]6(C)[C@](C5)(O[C@]7([C@](CC6)(O[C@]8([C@](C7)(O[C@]9([C@](C8)(O[C@]%10([C@](C9)(O[C@@](CCOS(=O)(=O)O)(C)[C@@H](OS(=O)(=O)O)C%10)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])(C[C@@]%11([C@@](O2)(CC(=C)[C@@]([C@](/C=C/[C@@H](CC=C)C(O)=O)(C)O)(O%11)[H])[H])[H])[H]

Canonical SMILES

O=C(O)C(C=CC(O)(C)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(OC6(C)CCC(C)C5OC4C(O)C3(OC2CC1=C)C)C)CC=C

Other Names for this Substance

  • Yessotoxin, 44-carboxy-44-demethylene-, (44R)-
  • (44R)-44-Carboxy-44-demethyleneyessotoxin
  • 44-Desmethylene-44(R)-carboxyyessotoxin
  • 44-Carboxyyessotoxin
  • Carboxyyessotoxin

CAS INSIGHTSTM
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