Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID001107221

Structure

InChI Key MZLOLIIBMRZBTH-UHFFFAOYSA-N
Smiles CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(-c3ccc(Nc4nc(NCCCN(CC)CC)nc(NCCCN(CC)CC)n4)c4C(=O)c5ccccc5C(=O)c34)c3C(=O)c4ccccc4C(=O)c23)n1
InChI
InChI=1S/C62H82N16O4/c1-9-75(10-2)37-21-33-63-57-69-58(64-34-22-38-76(11-3)12-4)72-61(71-57)67-47-31-29-41(49-51(47)55(81)45-27-19-17-25-43(45)53(49)79)42-30-32-48(52-50(42)54(80)44-26-18-20-28-46(44)56(52)82)68-62-73-59(65-35-23-39-77(13-5)14-6)70-60(74-62)66-36-24-40-78(15-7)16-8/h17-20,25-32H,9-16,21-24,33-40H2,1-8H3,(H3,63,64,67,69,71,72)(H3,65,66,68,70,73,74)

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H82N16O4
Molecular Weight 1114.67
AlogP 5.87
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 27.0
Polar Surface Area 250.14
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 157367-45-8
NORMAN SUSDAT
PubChem 20715243
ChemSpider 19514064.0