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Details

Stereochemistry ABSOLUTE
Molecular Formula C44H70O23
Molecular Weight 967.0128
Optical Activity UNSPECIFIED
Defined Stereocenters 26 / 26
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of REBAUDIOSIDE A

SMILES

[H][C@@]8(O[C@H]1[C@]([H])(O[C@@]23C[C@]4(CC2=C)CC[C@]5([H])[C@@](C)(CCC[C@@]5(C)[C@]4([H])CC3)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O

InChI

InChIKey=HELXLJCILKEWJH-NCGAPWICSA-N
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1

HIDE SMILES / InChI

Molecular Formula C44H70O23
Molecular Weight 967.0128
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 26 / 26
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
B3FUD0528F
Record Status Validated (UNII)
Record Version