N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(3-HYDROXY-1-(2-HYDROXYLETHYL)-4-OXO-1,4-DIHYDROPYRIDINE-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 ZCCVGGUZKNCZAL-UHFFFAOYSA-N
Smiles OCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCO)CCNC(=O)C3=C(O)C(=O)C=CN3CCO)O
InChI
InChI=1S/C30H39N7O12/c38-16-13-35-7-1-19(41)25(44)22(35)28(47)31-4-10-34(11-5-32-29(48)23-26(45)20(42)2-8-36(23)14-17-39)12-6-33-30(49)24-27(46)21(43)3-9-37(24)15-18-40/h1-3,7-9,38-40,44-46H,4-6,10-18H2,(H,31,47)(H,32,48)(H,33,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H39N7O12
Molecular Weight 689.67
AlogP -5.49
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 18.0
Polar Surface Area 272.84
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2298100
PubChem 54746410
SureChEMBL SCHEMBL10030601
CONTENTS