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

Structure

InChI Key FTBJKONNNSKOLX-AGXYOXJUSA-N
Smiles CC[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CCC4[C@H]3CCC12CC
InChI
InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16?,17-,18?,19+,20?,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32O2
Molecular Weight 316.24
AlogP 4.66
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 797-58-0
NORMAN SUSDAT