Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20936993

Structure

InChI Key CERUVRSAHAFOLZ-UHFFFAOYSA-N
Smiles O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(O)C(O)C7)C(O)C6)CCC5(C)C4CCC23C
InChI
InChI=1/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H54O10
Molecular Weight 634.37
AlogP 3.37
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 144.14
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 16479-50-8
NORMAN SUSDAT