Trinoryessotoxin

CAS Registry Number®

181365-95-7
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CAS Name

Trinoryessotoxin

Molecular Formula

C52H78O21S2

Molecular Mass

1103.29

Cite this Page

Trinoryessotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=181365-95-7 (retrieved 2024-09-21) (CAS RN: 181365-95-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C52H78O21S2/c1-9-10-13-48(4,54)47-27(3)18-36-35(68-47)24-43-52(8,71-36)46(53)45-39(67-43)22-38-44(69-45)26(2)11-14-50(6)41(66-38)25-40-51(7,73-50)15-12-28-29(65-40)19-31-30(62-28)20-32-33(63-31)21-37-34(64-32)23-42(72-75(58,59)60)49(5,70-37)16-17-61-74(55,56)57/h9-10,13,26,28-47,53-54H,1,3,11-12,14-25H2,2,4-8H3,(H,55,56,57)(H,58,59,60)/b13-10+/t26-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52-/m0/s1

InChIKey

InChIKey=LYPGDVMEINTKTH-XNKZZQLXSA-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=C)(C)O)(O%11)[H])[H])[H])[H]

Canonical SMILES

O=S(=O)(O)OCCC1(OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C(=C)CC%11OC%10(C)C(O)C9OC8C(C)CCC7(OC6(C)CCC5OC4CC3OC2CC1OS(=O)(=O)O)C)C(O)(C=CC=C)C)C

Other Names for this Substance

  • Yessotoxin, 40-de(1-hydroxy-1-methyl-4-methylene-2,6-heptadien-1-yl)-40-(1-hydroxy-1-methyl-2,4-pentadien-1-yl)-
  • Yessotoxin, 40-de(1-hydroxy-1-methyl-4-methylene-2,6-heptadienyl)-40-(1-hydroxy-1-methyl-2,4-pentadienyl)-
  • 40-De(1-hydroxy-1-methyl-4-methylene-2,6-heptadien-1-yl)-40-(1-hydroxy-1-methyl-2,4-pentadien-1-yl)yessotoxin
  • 45,46,47-Trinoryessotoxin
  • Trinoryessotoxin