6-O-BENZOYLSWIETENOLIDE

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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 LERBVZVAFKKHIN-DYZIJIDZSA-N
Smiles COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)Oc6ccccc6
InChI
InChI=1S/C34H38O9/c1-32(2)26(25(30(38)40-5)31(39)42-19-9-7-6-8-10-19)34(4)22-11-13-33(3)23(20(22)15-21(27(32)36)28(34)37)16-24(35)43-29(33)18-12-14-41-17-18/h6-10,12,14,17,21-22,25-27,29,36H,11,13,15-16H2,1-5H3/t21-,22-,25+,26-,27+,29-,33+,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H38O9
Molecular Weight 590.66
AlogP 4.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 129.34
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2271729
PubChem 76334218
CONTENTS