(1S)-2-[(1'S,2R,7'S,9'S,12'S)-7'-[(ACETYLOXY)METHYL]-12'-METHYL-8',11'-DIOXO-10'-OXASPIRO[OXIRANE-2,6'-TRICYCLO[7.2.1.0^{2,7}]DODECANE]-1'-YL]-1-(FURAN-3-YL)ETHYL ACETATE

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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 LMLJFCIRTLQZHG-DERIVEDQSA-N
Smiles C[C@@H]1[C@@H]2OC(=O)[C@@]1(C[C@H](OC(=O)C)c3cocc3)C4CCC[C@]5(CO5)[C@]4(COC(=O)C)C2=O
InChI
InChI=1S/C24H28O9/c1-13-19-20(27)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13,21(28)33-19)9-17(32-15(3)26)16-6-8-29-10-16/h6,8,10,13,17-19H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18?,19+,22+,23-,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28O9
Molecular Weight 460.47
AlogP 1.3
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 121.64
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2269682
PubChem 76312391
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