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

Structure

InChI Key JJRZRLHOOJBTFY-XOMXQSAFSA-N
Smiles CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C[C@@H](C2(C)C)O)[C@]([C@H]3[C@@]14C[C@@]([C@@H]([C@H]4O)CC3)(C)O)(C)O)O)OC(=O)C
InChI
InChI=1S/C25H40O9/c1-7-17(28)34-19-20(33-12(2)26)25(32)15(10-16(27)21(25,3)4)23(6,31)14-9-8-13-18(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
CAS NUMBER 33476-74-3
NORMAN SUSDAT
PubChem 75124256