Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80228922

Structure

InChI Key CZJPAXJJFQZCKV-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCCOC(=O)Nc1cccc(NC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)Nc2c(C)c(NC(=O)OCCOC(=O)C(=C)C)ccc2)c1C
InChI
InChI=1S/C45H60N4O12/c1-27(2)39(50)56-23-25-58-41(52)46-35-11-9-13-37(29(35)5)48-43(54)60-33-19-15-31(16-20-33)45(7,8)32-17-21-34(22-18-32)61-44(55)49-38-14-10-12-36(30(38)6)47-42(53)59-26-24-57-40(51)28(3)4/h9-14,31-34H,1,3,15-26H2,2,4-8H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55)/t31-,32-,33-,34+

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H60N4O12
Molecular Weight 848.42
AlogP 9.63
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 219.88
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 78260-87-4
NORMAN SUSDAT
PubChem 44148830