REBAUDIOSIDE C

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FE0M8Z5L2E

Structure

InChI Key QSRAJVGDWKFOGU-RYUVMFHASA-N
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@]34CCC5[C@@]6(CCC[C@@](C6CC[C@]5(C3)CC4=C)(C)C(=O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O;C[C@H]1O[C@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@]45CCC6[C@]7(C)CCC[C@](C)(C7CC[C@@]6(CC4=C)C5)C(=O)OC8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/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 C44H70O22
Molecular Weight 950.44
AlogP -4.09
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 353.9
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 63550-99-2
NORMAN SUSDAT
FDA SRS FE0M8Z5L2E
CONTENTS