Yessotoxin
[CAS# 112514-54-2]

Identification

• Name: Yessotoxin
• Molecular Formula: C₅₅H₈₂O₂₁S₂
• Molecular Weight: 1143.36
• CAS Registry Number: 112514-54-2
• SMILES: [C@@H]8%11O[C@H]7[C@@H](O[C@H]6[C@@](O[C@]5([C@@H](O[C@H]4[C@@H](O[C@H]3[C@@H](O[C@H]2[C@@H](O[C@H]1[C@@H](O[C@@]([C@@H](O[S](=O)(=O)O)C1)(CCO[S](=O)(=O)O)C)C2)C3)C4)CC5)C6)C)(CC[C@@H]7C)C)C[C@H]8O[C@@H]%10[C@](O[C@@H]9[C@H](O[C@@H](C(C9)=C)[C@](O)(\C=C\C(CC=C)=C)C)C%10)([C@@H]%11O)C
• InChI: 1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/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-/m0/s1
• InChIKey: HCYDZFJGUKMTQB-AVHIVUAZSA-N

Properties

• Density: 1.414g/cm³ (Cal.)