REBAUDIOSIDE F

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9JYN4KSY90

Structure

InChI Key HYLAUKAHEAUVFE-AVBZULRRSA-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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,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+,40-,41-,42-,43+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H68O22
Molecular Weight 936.42
AlogP -4.47
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 353.9
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 438045-89-7
NORMAN SUSDAT
FDA SRS 9JYN4KSY90
CONTENTS