(25R)-26-O-BETA-D-GLUCOPYRANOSYL-22ALPHA-METHOXY-5BETA-FUROSTAN-3BETA,26-DIOL3-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 FDASUPFDHLZNSK-OXBGTPPJSA-N
Smiles CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]1C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O
InChI
InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/t20-,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-,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H78O19
Molecular Weight 935.1
AlogP -0.72
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 14.0
Polar Surface Area 296.37
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 65.0

Cross References

Resources Reference
ChEMBL CHEMBL2296499
PubChem 76324020
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