REBAUDIOSIDE E

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 693TGS3OHR

Structure

InChI Key RLLCWNUIHGPAJY-SFUUMPFESA-N
Smiles C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/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

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H70O23
Molecular Weight 966.43
AlogP -5.11
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 12.0
Polar Surface Area 374.13
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 63279-14-1
NORMAN SUSDAT
FDA SRS 693TGS3OHR
CONTENTS