Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID00947643

Structure

InChI Key OQLCWZJEAYGVQE-TXWGWWACSA-N
Smiles C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C
InChI
InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O4
Molecular Weight 332.2
AlogP 3.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 44.76
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 24703-43-3
NORMAN SUSDAT
PubChem 168199
ChemSpider 147128.0