Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID0072221

Structure

InChI Key QOJOEFSUDMHIOC-UHFFFAOYSA-N
Smiles CC(=O)O.CCN(CC)CCCNc1nc(Nc2cc3c(cc2)C(=O)/C(=NNc2ccc(cc2)N=Nc2ccccc2)/C(=C3)S(=O)(=O)O)nc(NCCCN(CC)CC)n1
InChI
InChI=1S/C39H50N12O4S/c1-5-50(6-2)24-12-22-40-37-43-38(41-23-13-25-51(7-3)8-4)45-39(44-37)42-32-20-21-33-28(26-32)27-34(56(53,54)55)35(36(33)52)49-48-31-18-16-30(17-19-31)47-46-29-14-10-9-11-15-29/h9-11,14-21,26-27,48H,5-8,12-13,22-25H2,1-4H3,(H,53,54,55)(H3,40,41,42,43,44,45)/b47-46+,49-35-

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H50N12O4S1
Molecular Weight 782.38
AlogP 6.06
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 19.0
Polar Surface Area 208.25
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 71032-95-6
NORMAN SUSDAT
ChemSpider 7851151.0