Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID30957553

Structure

InChI Key WJPRKOJNQIZCGY-WEDRWRFZSA-N
Smiles C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(COC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI
InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/t14?,16-,18?,19-,20+,21-,23?,24+,25?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28O13
Molecular Weight 536.15
AlogP -1.38
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 212.67
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 36138-58-6
NORMAN SUSDAT
PubChem 56776351
ChemSpider 29814259.0