REBAUDIOSIDE B

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U2N4XKX7HP

Structure

InChI Key DRSKVOAJKLUMCL-FIPBZOTESA-N
Smiles C[C@@]12CCC[C@@](C1CC[C@]34C2CC[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]([C@@H](O7)CO)O)O)O)(C)C(=O)O
InChI
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20?,21?,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H60O18
Molecular Weight 804.38
AlogP -2.37
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 10.0
Polar Surface Area 294.98
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 58543-17-2
NORMAN SUSDAT
FDA SRS U2N4XKX7HP
CONTENTS