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Details

Stereochemistry ABSOLUTE
Molecular Formula C60H86O19
Molecular Weight 1111.3134
Optical Activity UNSPECIFIED
Defined Stereocenters 33 / 33
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of CIGUATOXIN-1

SMILES

C[C@H]1[C@H](C)[C@@]2(C[C@H](O)CO2)O[C@@H]3[C@@H]1O[C@H]4C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC=CC[C@H]9O[C@H]%10C=C[C@H]%11O[C@@H]%12[C@@H](C[C@@H]%11O[C@@H]%10C=C[C@@H]9O[C@@H]8C[C@@H](O)[C@]7(C)O[C@@H]6C[C@H](C)C[C@@H]5O[C@@H]4[C@@H](C)[C@@H]3O)O[C@H]%13CC=C[C@@H](O[C@@H]%13[C@H]%12O)\C=C\[C@H](O)CO

InChI

InChIKey=VYVRIXWNTVOIRD-LRHBOZQDSA-N
InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,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

HIDE SMILES / InChI

Molecular Formula C60H86O19
Molecular Weight 1111.3134
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 33 / 33
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
2UKQ3B7696
Record Status Validated (UNII)
Record Version