Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1WAE0P123G

Structure

InChI Key DHOKBGHAEUVRMO-SLHNCBLASA-N
Smiles C[C@]12CC[C@H]3[C@@H](CCC4=C3CCCC4)[C@@H]1CC[C@@]2(O)C#C
InChI
InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,16-18,21H,4-13H2,2H3/t16-,17-,18+,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O1
Molecular Weight 284.21
AlogP 4.46
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 896-71-9
NORMAN SUSDAT
FDA SRS 1WAE0P123G