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

Structure

InChI Key VRSHJJXUDZAQKD-UHFFFAOYSA-N
Smiles CC12CCC3(CC1=CCC4C2CCC5(C)C4CCC5(O)C#N)OCCO3
InChI
InChI=1/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H31NO3
Molecular Weight 357.23
AlogP 3.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 62.48
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 33261-95-9
NORMAN SUSDAT