1,3,4,5-TETRA-O-ACETYL-2-DEOXY-2-N,N-DIMETHYLAMINO-D-GLUCOSE

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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 XNVREYOKHFADTF-XIHUBIEQSA-N
Smiles CN(C)[C@H]1C(OC(=O)C)O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
InChI
InChI=1S/C16H25NO9/c1-8(18)22-7-12-14(23-9(2)19)15(24-10(3)20)13(17(5)6)16(26-12)25-11(4)21/h12-16H,7H2,1-6H3/t12-,13-,14-,15-,16?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25NO9
Molecular Weight 375.37
AlogP -0.32
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 117.66
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2268521
PubChem 76330657
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