45-Hydroxyhomoyessotoxin

CAS Registry Number®

196309-97-4

CAS Name

45-Hydroxyhomoyessotoxin

Molecular Formula

C56H84O22S2

Molecular Mass

1173.38

Cite this Page

45-Hydroxyhomoyessotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=196309-97-4 (retrieved 2024-11-25) (CAS RN: 196309-97-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+/t29-,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-/m0/s1

InChIKey

InChIKey=SAFIBVMKGBEOPD-LTKYONMSSA-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([C@@H](C=C)O)=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)C(O)C=C)C)C

Other Names for this Substance

  • Yessotoxin, 3-de[2-(sulfooxy)ethyl]-45-hydroxy-3-[3-(sulfooxy)propyl]-, (45R)-
  • (45R)-3-De[2-(sulfooxy)ethyl]-45-hydroxy-3-[3-(sulfooxy)propyl]yessotoxin
  • 45-Hydroxyhomoyessotoxin
  • 45-Hydroxy-1-homoyessotoxin
  • 45(R)-Hydroxyhomoyessotoxin

CAS INSIGHTSTM
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