Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067664

Structure

InChI Key QHUKBYLVVVMGRT-UHFFFAOYSA-N
Smiles CC(=O)c1cc(Nc2nc(nc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(N)c(c3)C(=O)C)n2)c2ccccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI
InChI=1S/C41H27N7O6/c1-18(49)25-16-27(29-31(33(25)42)37(53)23-14-8-6-12-21(23)35(29)51)44-40-46-39(20-10-4-3-5-11-20)47-41(48-40)45-28-17-26(19(2)50)34(43)32-30(28)36(52)22-13-7-9-15-24(22)38(32)54/h3-17H,42-43H2,1-2H3,(H2,44,45,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H27N7O6
Molecular Weight 713.2
AlogP 4.99
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 223.65
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 32220-82-9
NORMAN SUSDAT
PubChem 5489074
ChemSpider 4590067.0