U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C55H82O21S2
Molecular Weight 1143.357
Optical Activity UNSPECIFIED
Defined Stereocenters 26 / 26
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of YESSOTOXIN

SMILES

C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS(O)(=O)=O)[C@@](C)(CCOS(O)(=O)=O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]8C[C@H]9O[C@H]%10C[C@H]%11O[C@@H](C(=C)C[C@@H]%11O[C@]%10(C)[C@H](O)[C@@H]9O[C@H]18)[C@](C)(O)\C=C\C(=C)CC=C

InChI

InChIKey=HCYDZFJGUKMTQB-AVHIVUAZSA-N
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

HIDE SMILES / InChI

Molecular Formula C55H82O21S2
Molecular Weight 1143.357
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 26 / 26
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

PubMed

Substance Class Chemical
Record UNII
P6M9FM2L2G
Record Status Validated (UNII)
Record Version