11,14-DIOXA-2,9-DIAZAHEPTADEC-16-ENOIC ACID, 4,4,6,16-TETRAMETHYL-10,15-DIOXO-, 2-[(2-METHYL-1-OXO-2-PROPEN-1-YL)OXY]ETHYL ESTER

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70866034

Structure

InChI Key UEKHZPDUBLCUHN-UHFFFAOYSA-N
Smiles CC(CCNC(=O)OCCOC(=O)C(C)=C)CC(C)(C)CNC(=O)OCCOC(=O)C(C)=C
InChI
InChI=1S/C23H38N2O8/c1-16(2)19(26)30-10-12-32-21(28)24-9-8-18(5)14-23(6,7)15-25-22(29)33-13-11-31-20(27)17(3)4/h18H,1,3,8-15H2,2,4-7H3,(H,24,28)(H,25,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H38N2O8
Molecular Weight 470.26
AlogP 3.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 136.24
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 72869-86-4
NORMAN SUSDAT
PubChem 170472
ChemSpider 149043.0
CONTENTS