Keyword(s): Natural Toxins
Molecule Category Free-form
UNII CL8T8RDE3R

Structure

InChI Key MCZBLHFHWQZZGB-UHFFFAOYSA-N
Smiles CCCC1=CC(=O)C(C(=O)O1)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O
InChI
InChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26O7
Molecular Weight 390.17
AlogP 3.4
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 117.97
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 19489-48-6
NORMAN SUSDAT
FDA SRS CL8T8RDE3R
PubChem 633694
ChemSpider 550134.0