Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801036438

Structure

InChI Key WUWWDNWDODGALA-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C34H41NO4/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,30,38H,4,11,16,21-25H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H41N1O4
Molecular Weight 527.3
AlogP 6.14
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 66.84
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 76812-02-7
NORMAN SUSDAT
PubChem 9958564
ChemSpider 8134173.0