Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070783

Structure

InChI Key SKYMWPITQOCWOG-UHFFFAOYSA-N
Smiles O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cccc3c2C(=O)c2c(c(Nc4c5C(=O)c6c(cccc6)C(=O)c5c(NC(=O)c5ccccc5)cc4)ccc2)C3=O)cc1)c1ccccc1
InChI
InChI=1S/C56H32N4O8/c61-49-31-17-7-9-19-33(31)51(63)47-41(59-55(67)29-13-3-1-4-14-29)27-25-39(45(47)49)57-37-23-11-21-35-43(37)53(65)36-22-12-24-38(44(36)54(35)66)58-40-26-28-42(60-56(68)30-15-5-2-6-16-30)48-46(40)50(62)32-18-8-10-20-34(32)52(48)64/h1-28,57-58H,(H,59,67)(H,60,68)

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H32N4O8
Molecular Weight 888.22
AlogP 10.77
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 191.66
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 67892-98-2
NORMAN SUSDAT
PubChem 16131244
ChemSpider 17287954.0