(2S,2'S,4'AS,5R,5'S,5'S,6'S,7'R,8'AS)-7'-(ACETYLOXY)-5'-(FURAN-3-YL)-5,6'-DIMETHYL-8'-OXO-OCTAHYDRODISPIRO[1,4-DIOXOLANE-2,1'-NAPHTHALENE-5',3'-OXOLANE]-2'-YL ACETATE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key PUGVBURXSMTJJG-XADGQPHSSA-N
Smiles C[C@@H]1OC[C@@]2(CCC[C@H]3[C@@H]2C(=O)[C@H](OC(=O)C)[C@@H](C)[C@]34C[C@H](O[C@H]4OC(=O)C)c5cocc5)O1
InChI
InChI=1S/C25H32O9/c1-13-22(31-14(2)26)21(28)20-18(6-5-8-24(20)12-30-16(4)34-24)25(13)10-19(17-7-9-29-11-17)33-23(25)32-15(3)27/h7,9,11,13,16,18-20,22-23H,5-6,8,10,12H2,1-4H3/t13-,16-,18+,19+,20-,22-,23-,24-,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32O9
Molecular Weight 476.52
AlogP 1.61
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 110.5
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2269381
PubChem 76319612
CONTENTS