REBAUDIOSIDE A

Search structure
Synonyms:
Status: Phase 1
Entry Type: Oligosaccharide
Molecule Category: UNKNOWN
UNII: B3FUD0528F

Structure
InChI Key GIPHUOWOTCAJSR-NCGAPWICSA-N
Smile C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C3
InChI
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-37-32(57)29(54)25(50)19(13-46)61-37)23(43)6-10-44(17,16-43)67-39-35(30(55)26(51)20(14-47)63-39)65-38-33(58)34(27(52)21(15-48)62-38)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

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H70O23
Molecular Weight 967.02
AlogP -5.11
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 12.0
Polar Surface Area 374.13
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 67.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Diabetes Mellitus, Type 2 1 D003924 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 58543-16-1
ChEMBL CHEMBL430341
FDA SRS B3FUD0528F
PubChem 6918840
ZINC ZINC000299810059
CONTENTS