(22R,25R)-SPIROSOL-5-EN-3BETA-YL O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-BETA-D-GLUCOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSIDE

/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 KNLOWJPFLKGYGQ-YIKYYZBWSA-N
Smiles C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O
InChI
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(53)33(51)31(49)21(3)56-40)37(55)38(29(18-48)59-42)60-41-36(54)34(52)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H73NO16
Molecular Weight 884.06
AlogP 0.02
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 258.7
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 62.0

Cross References

Resources Reference
ChEMBL CHEMBL2228353
PubChem 76318695
CONTENTS