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

Structure

InChI Key HPTXAXJTAVWUIC-UHFFFAOYSA-N
Smiles CCC(CC1CCC(C(O)C1C(C)(C)C)C(C)(C)C)CC(C(=O)OCCN2C(C)(C)CCCC2(C)C)C(=O)OCCN3C(C)(C)CCCC3(C)C
InChI
InChI=1S/C44H82N2O5/c1-16-31(29-32-19-20-34(39(2,3)4)36(47)35(32)40(5,6)7)30-33(37(48)50-27-25-45-41(8,9)21-17-22-42(45,10)11)38(49)51-28-26-46-43(12,13)23-18-24-44(46,14)15/h31-36,47H,16-30H2,1-15H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H82N2O5
Molecular Weight 718.62
AlogP 9.68
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 79.31
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 75568-92-2
NORMAN SUSDAT