Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00942057

Structure

InChI Key ODZGQIFPCJZJHC-UHFFFAOYSA-N
Smiles O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C7OC(OC7C6)(C)C)CCC5(CO)C4CCC23C
InChI
InChI=1/C32H48O9/c1-18-27-24(40-28(2,3)41-27)14-26(38-18)39-20-5-10-30(17-33)22-6-9-29(4)21(19-13-25(34)37-16-19)8-12-32(29,36)23(22)7-11-31(30,35)15-20/h13,18,20-24,26-27,33,35-36H,5-12,14-17H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H48O9
Molecular Weight 576.33
AlogP 3.37
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 123.91
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 20045-26-5
NORMAN SUSDAT