3-DIETHOXYTHIOPHOSPHORYLAMIDO-2-[2,3,4,6-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL-(1->4)-2,3,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSYL-1'-IMINO]THIAZOLIDINE-4-ONE

/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 DHSJRIXCJSNXKL-FRGJOBPBSA-N
Smiles CCOP(=S)(NN1C(=O)CS/C/1=N/[C@@H]2O[C@H](COC(=O)C)[C@@H](O[C@@H]3O[C@H](CC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)OCC
InChI
InChI=1S/C33H48N3O19PS2/c1-10-46-56(57,47-11-2)35-36-24(44)14-58-33(36)34-31-29(51-20(8)42)27(49-18(6)40)26(23(53-31)13-45-16(4)38)55-32-30(52-21(9)43)28(50-19(7)41)25(48-17(5)39)22(54-32)12-15(3)37/h22-23,25-32H,10-14H2,1-9H3,(H,35,57)/b34-33+/t22-,23-,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H48N3O19PS2
Molecular Weight 885.85
AlogP -0.17
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 24.0
Polar Surface Area 332.92
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 58.0

Cross References

Resources Reference
ChEMBL CHEMBL2270673
PubChem 76323308
CONTENTS