Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20974370

Structure

InChI Key PDJVJIRYSAGEFO-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=O)OCC)C(=O)NCC1(C)CC(NC(=O)C(C(=O)OCC)C(=O)OCC)CC(C)(C)C1
InChI
InChI=1/C26H42N2O10/c1-8-35-21(31)17(22(32)36-9-2)19(29)27-15-26(7)13-16(12-25(5,6)14-26)28-20(30)18(23(33)37-10-3)24(34)38-11-4/h16-18H,8-15H2,1-7H3,(H,27,29)(H,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H42N2O10
Molecular Weight 542.28
AlogP 2.97
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 170.38
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 58873-16-8
NORMAN SUSDAT
PubChem 21117559