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

Structure

InChI Key PHWOZANNVMKPSE-UHFFFAOYSA-N
Smiles CC(C)CCC1C(=O)C(=C(O)C1(O)C(=O)CCC(C)C)C(=O)CC(C)C
InChI
InChI=1S/C21H34O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,18,26H,7-11H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H34O5
Molecular Weight 366.24
AlogP 3.16
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 88.51
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 22748-57-8
NORMAN SUSDAT