52-Epiciguatoxin 3
[CAS# 142185-85-1]

Identification

• Name: 52-Epiciguatoxin 3
• Synonyms: Ctx 2; Ciguatoxin 2; Ciguatoxin Ctx 2
• Molecular Formula: C₆₀H₈₆O₁₈
• Molecular Weight: 1095.33
• CAS Registry Number: 142185-85-1
• SMILES: [C@@H]3%13O[C@H]2[C@@H](O[C@]1(OCCC1)[C@H]([C@@H]2C)C)[C@@H](O)[C@@H]([C@H]3O[C@@H]%12[C@H](O[C@@H]%11[C@H](O[C@@]%10([C@H](O[C@@H]9[C@H](O[C@@H]8[C@H](O[C@@H]7[C@H](O[C@@H]6[C@H](O[C@@H]5[C@H](O[C@@H]4[C@H](O[C@H](C=CC4)\C=C\[C@H](O)CO)[C@H]5O)C6)C=C7)C=C8)C/C=C/C9)C[C@H]%10O)C%11)C)C[C@@H](C%12)C)C%13)C
• InChI: 1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6+,15-14+/t29-,30+,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+,57-,58+,59+,60+/m1/s1
• InChIKey: RWSYPPRKMNWNII-BICHWBIRSA-N