N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(3-HYDROXY-1-(2-(2-HYDROXYETHOXY)ETHYL)-4-OXO-1,4-DIHYDRO-PYRIDINE-2-CARBOXAMIDE)

/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 UUHDRVLDXXWIOM-UHFFFAOYSA-N
Smiles OCCOCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCOCCO)CCNC(=O)C3=C(O)C(=O)C=CN3CCOCCO)O
InChI
InChI=1S/C36H51N7O15/c44-16-22-56-19-13-41-7-1-25(47)31(50)28(41)34(53)37-4-10-40(11-5-38-35(54)29-32(51)26(48)2-8-42(29)14-20-57-23-17-45)12-6-39-36(55)30-33(52)27(49)3-9-43(30)15-21-58-24-18-46/h1-3,7-9,44-46,50-52H,4-6,10-24H2,(H,37,53)(H,38,54)(H,39,55)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H51N7O15
Molecular Weight 821.83
AlogP -5.88
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 27.0
Polar Surface Area 300.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 58.0

Cross References

Resources Reference
ChEMBL CHEMBL2298098
PubChem 54746408
SureChEMBL SCHEMBL10030602
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