7-(BETA-D-GALACTOPYRANOSYLOXY)-N-(4-(HEXAHYDRO-2,4,6-TRIOXO-5-PHENYLPYRIMIDIN-5-YL)BUTYL)-2-OXO-2H-1-BENZOPYRAN-3-CARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00229572

Structure

InChI Key SMKXHFMSRJKLMK-AKWYRLHYSA-N
Smiles OCC1OC(Oc2cc3c(cc2)cc(C(=O)NCCCCC2(C(=O)NC(=O)NC2=O)c2ccccc2)c(=O)o3)C(O)C(O)C1O
InChI
InChI=1S/C30H31N3O12/c34-14-20-21(35)22(36)23(37)26(45-20)43-17-9-8-15-12-18(25(39)44-19(15)13-17)24(38)31-11-5-4-10-30(16-6-2-1-3-7-16)27(40)32-29(42)33-28(30)41/h1-3,6-9,12-13,20-23,26,34-37H,4-5,10-11,14H2,(H,31,38)(H2,32,33,40,41,42)/t20-,21-,22+,23+,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31N3O12
Molecular Weight 625.19
AlogP 0.86
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 240.94
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 79181-95-6
NORMAN SUSDAT
PubChem 44147594
ChemSpider 21163292.0
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