Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID30331834

Structure

InChI Key AAZRLGLWPJJDGC-KPYWPBPJSA-N
Smiles CC12C[C@@]34[C@@H]5CCCN3CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O
InChI
InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,14?,15+,16+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21NO3
Molecular Weight 275.15
AlogP 1.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 49.77
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 5096-59-3
NORMAN SUSDAT
PubChem 442468
ChemSpider 390902.0