(25R)-26-O-BETA-D-GLUCOPYRANOSYL-5BETA-FUROSTAN-3BETA,22ALPHA,26-TRIOL3-O-[BETA-D-GLUCOPYRANOSYL-(1->2)-O-BETA-D-GALACTOPYRANOSIDE]

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SORUXVRKWOHYEO-FMIFPQGKSA-N
Smiles C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O
InChI
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H76O19
Molecular Weight 921.07
AlogP -1.12
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 13.0
Polar Surface Area 307.37
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 64.0

Cross References

Resources Reference
ChEMBL CHEMBL2296498
PubChem 76327575
CONTENTS