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

Structure

InChI Key CUUNNZSQCNASCH-UHFFFAOYSA-N
Smiles CC(COc1ccc(cc1C)C(C)(C)c2ccc(OCC(C)OC(=O)C(C)=C)c(C)c2)OC(=O)C(C)=C
InChI
InChI=1S/C31H40O6/c1-19(2)29(32)36-23(7)17-34-27-13-11-25(15-21(27)5)31(9,10)26-12-14-28(22(6)16-26)35-18-24(8)37-30(33)20(3)4/h11-16,23-24H,1,3,17-18H2,2,4-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H40O6
Molecular Weight 508.28
AlogP 6.4
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 12.0
Polar Surface Area 71.06
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 70146-06-4
NORMAN SUSDAT