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

Structure

InChI Key JCSFZXCLHIAKAB-JRYMJUHKSA-N
Smiles C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)CN(C2=O)CCO
InChI
InChI=1S/C22H33NO3/c1-14-15-4-8-21(18(14)25)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23(10-11-24)19(20)26/h15-18,24-25H,1,3-13H2,2H3/t15-,16+,17+,18+,20+,21-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H33NO3
Molecular Weight 359.25
AlogP 2.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 60.77
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 26.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 21606633
ChemSpider 432823.0