Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30971057

Structure

InChI Key GXGWMLXTOYNICE-UHFFFAOYSA-N
Smiles O=C1OCC(C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C
InChI
InChI=1/C42H68O13/c1-21-37(48-6)30(43)17-35(50-21)54-39-23(3)52-36(19-32(39)45)55-38-22(2)51-34(18-31(38)44)53-26-9-12-40(4)25(16-26)7-8-29-28(40)10-13-41(5)27(11-14-42(29,41)47)24-15-33(46)49-20-24/h21-32,34-39,43-45,47H,7-20H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H68O13
Molecular Weight 780.47
AlogP 3.98
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 171.83
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 55692-91-6
NORMAN SUSDAT