Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80886561

Structure

InChI Key VXCZXLZDXHEWHD-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(OC(C(=O)NC2=CC(=CC=C2Cl)NC(=O)CCCOC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)C(=O)C(C)(C)C)C=C1
InChI
InChI=1/C41H53ClN2O7/c1-11-40(6,7)27-17-22-33(30(24-27)41(8,9)12-2)50-23-13-14-34(45)43-28-18-21-31(42)32(25-28)44-37(47)35(36(46)39(3,4)5)51-29-19-15-26(16-20-29)38(48)49-10/h15-22,24-25,35H,11-14,23H2,1-10H3,(H,43,45)(H,44,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H53ClN2O7
Molecular Weight 720.35
AlogP 10.6
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 127.01
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 63217-24-3
NORMAN SUSDAT
PubChem 112633