Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3067364

Structure

InChI Key KTEFLEFPDDQMCB-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)Nc2ccc(c3c2C(=O)c4c(ccc(c4C3=O)O)O)Nc5ccc(cc5)CCCC
InChI
InChI=1S/C34H34N2O4/c1-3-5-7-21-9-13-23(14-10-21)35-25-17-18-26(36-24-15-11-22(12-16-24)8-6-4-2)30-29(25)33(39)31-27(37)19-20-28(38)32(31)34(30)40/h9-20,35-38H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O4
Molecular Weight 534.25
AlogP 8.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 98.66
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 71839-01-5
NORMAN SUSDAT
PubChem 119890
ChemSpider 107046.0