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

Structure

InChI Key LXIWLIRNRFFNMR-PQNZVRLMSA-N
Smiles CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)OC(=O)C)O
InChI
InChI=1S/C25H40O9/c1-7-17(28)34-19-13-8-9-14-23(6,31)15-10-16(27)21(3,4)25(15,32)20(33-12(2)26)18(29)24(14,19)11-22(13,5)30/h13-16,18-20,27,29-32H,7-11H2,1-6H3/t13-,14+,15+,16+,18-,19-,20-,22-,23-,24+,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H40O9
Molecular Weight 484.27
AlogP 0.67
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 153.75
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 34.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 100927168
ChemSpider 10282445.0