(-)-BOTRYODIPLODIN DIMER

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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 LOKALHOVFCLNSO-IZIREBJPSA-N
Smiles C[C@H]1[C@H](O[C@@H]2OC[C@H]([C@H]2C)C(=O)C)OC[C@H]1C(=O)C
InChI
InChI=1S/C14H22O5/c1-7-11(9(3)15)5-17-13(7)19-14-8(2)12(6-18-14)10(4)16/h7-8,11-14H,5-6H2,1-4H3/t7-,8-,11-,12-,13+,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O5
Molecular Weight 270.32
AlogP 0.33
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.83
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2251621
PubChem 23583009
CONTENTS