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

Structure

InChI Key GVIZCQOBODPSLY-UHFFFAOYSA-N
Smiles COC(=O)CCC(C)C1CCC2C3C(CC4CC(CCC4(C)C3CC(=O)C12C)OC(C)=O)OC(C)=O
InChI
InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H44O7
Molecular Weight 504.31
AlogP 4.89
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 95.97
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 28535-81-1
NORMAN SUSDAT
PubChem 119834
ChemSpider 106993.0