Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8064276

Structure

InChI Key NIBQRIIYVCTBDX-UHFFFAOYSA-N
Smiles O=C(Nc1c2C(=O)c3c(c(NC(=O)c4ccccc4)ccc3)C(=O)c2ccc1)C(=O)Nc1c2C(=O)c3c(c(NC(=O)c4ccccc4)ccc3)C(=O)c2ccc1
InChI
InChI=1S/C44H26N4O8/c49-37-27-17-9-21-31(35(27)39(51)25-15-7-19-29(33(25)37)45-41(53)23-11-3-1-4-12-23)47-43(55)44(56)48-32-22-10-18-28-36(32)40(52)26-16-8-20-30(34(26)38(28)50)46-42(54)24-13-5-2-6-14-24/h1-22H,(H,45,53)(H,46,54)(H,47,55)(H,48,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H26N4O8
Molecular Weight 738.18
AlogP 7.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 191.66
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 6370-75-8
NORMAN SUSDAT
PubChem 160823
ChemSpider 141302.0