Homoyessotoxin

CAS Registry Number®

196309-94-1
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CAS Name

Homoyessotoxin

Molecular Formula

C56H84O21S2

Molecular Mass

1157.38

Cite this Page

Homoyessotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=196309-94-1 (retrieved 2024-05-17) (CAS RN: 196309-94-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+/t30-,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-/m0/s1

InChIKey

InChIKey=RVOXLHZDVJPIKK-SMEADMTJSA-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@@](CCCOS(=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(CC=C)=C)(C)O)(O%11)[H])[H])[H])[H]

Canonical SMILES

O=S(=O)(O)OCCCC1(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)CC=C)C)C

Other Names for this Substance

  • Yessotoxin, 3-de[2-(sulfooxy)ethyl]-3-[3-(sulfooxy)propyl]-
  • 3-De[2-(sulfooxy)ethyl]-3-[3-(sulfooxy)propyl]yessotoxin
  • Homoyessotoxin
  • Protoceratin I
  • 1a-Homoyessotoxin

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