Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID30963593

Structure

InChI Key FCBBZANVPISMIM-UHFFFAOYSA-N
Smiles O=C1OCC2(C=C1)CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(OC)C6)CCC5(CO)C4CCC32C
InChI
InChI=1/C30H46O9/c1-18-25(33)22(36-3)14-24(38-18)39-19-4-10-28(16-31)20-5-8-26(2)27(9-7-23(32)37-17-27)12-13-30(26,35)21(20)6-11-29(28,34)15-19/h7,9,18-22,24-25,31,33-35H,4-6,8,10-17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H46O9
Molecular Weight 550.31
AlogP 2.23
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 134.91
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 465-84-9
NORMAN SUSDAT
PubChem 101683
ChemSpider 19975285.0