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Substance Name: Yessotoxin, 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-
RN: 196309-94-1
InChIKey: RVOXLHZDVJPIKK-SMEADMTJSA-N

Molecular Formula

  • C56-H84-O21-S2

Molecular Weight

  • 1157.39
 
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Names and Synonyms

Synonym

  • 3-De(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)yessotoxin

Systematic Name

  • Yessotoxin, 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-

Registry Numbers

CAS Registry Number

  • 196309-94-1

System Generated Number

  • 0196309941

Structure Descriptors

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

RVOXLHZDVJPIKK-SMEADMTJSA-N

Smiles

C1[C@@H]([C@@](CCCOS(O)(=O)=O)(O[C@@H]2[C@@H]1O[C@@H]1[C@@H](C2)O[C@@H]2[C@@H](C1)O[C@@H]1[C@@H](C2)O[C@@H]2[C@](CC1)(C)O[C@@]1(C)CC[C@H](C)[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@H]1C2)O[C@@H]1[C@@]([C@@H]4O)(O[C@@H]2[C@@H](C1)O[C@@H](C(C2)=C)[C@@](C)(\C=C\C(CC=C)=C)O)C)C)OS(O)(=O)=O