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

Structure

InChI Key DCBUZOVCNASVLD-UHFFFAOYSA-N
Smiles CC1CC(OC1=O)C2=C(C3/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC7=NCC(C(CC37CC2)C)C)(C)O)C)O)C)C
InChI
InChI=1S/C43H65NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19,27-30,32,34-37,45,47H,1,9-18,20-24H2,2-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H65N1O7
Molecular Weight 707.48
AlogP 8.15
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 106.81
Heavy Atoms 51.0

Cross References

Resources Reference
NORMAN SUSDAT