Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30239907

Structure

InChI Key GMLICCAWSVNEBJ-UHFFFAOYSA-N
Smiles O=C(Nc1c2C(=O)c3c(Nc4c5C(=O)c6ccccc6C(=O)c5ccc4)ccc(Nc4c5C(=O)c6ccccc6C(=O)c5ccc4)c3C(=O)c2ccc1)c1ccccc1
InChI
InChI=1S/C49H27N3O7/c53-43-26-13-4-6-15-28(26)45(55)38-30(43)17-8-20-33(38)50-36-23-24-37(51-34-21-9-18-31-39(34)46(56)29-16-7-5-14-27(29)44(31)54)42-41(36)47(57)32-19-10-22-35(40(32)48(42)58)52-49(59)25-11-2-1-3-12-25/h1-24,50-51H,(H,52,59)

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H27N3O7
Molecular Weight 769.18
AlogP 9.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 159.07
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 93940-16-0
NORMAN SUSDAT
PubChem 5744190
ChemSpider 4675689.0