Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID30959855

Structure

InChI Key FCHVXNVDFYXLIL-UHFFFAOYSA-N
Smiles C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28O12
Molecular Weight 496.16
AlogP -1.65
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 184.6
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 39011-91-1
NORMAN SUSDAT
PubChem 21631105
ChemSpider 10260964.0