(22R,25R)-SPIROSOL-5-EN-3BETA-YL O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[6-O-ACETYL-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 FDTJDRLTMBXSDC-QSZCYIDJSA-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](COC(=O)C)[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/C47H75NO17/c1-20-9-14-47(48-17-20)21(2)32-29(65-47)16-28-26-8-7-24-15-25(10-12-45(24,5)27(26)11-13-46(28,32)6)60-44-41(64-42-37(55)35(53)33(51)22(3)59-42)39(57)40(30(18-49)61-44)63-43-38(56)36(54)34(52)31(62-43)19-58-23(4)50/h7,20-22,25-44,48-49,51-57H,8-19H2,1-6H3/t20-,21+,22+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37-,38-,39+,40-,41-,42+,43+,44-,45+,46+,47-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H75NO17
Molecular Weight 926.09
AlogP 0.39
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 264.77
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 65.0

Cross References

Resources Reference
ChEMBL CHEMBL2228354
CONTENTS