KOKOSANOLIDE A

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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 FURLYOVLBBZMGR-RTRHYCDYSA-N
Smiles COC(=O)[C@@H]1O[C@]23O[C@H]4CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@H]4C[C@]2(O)C(=O)C(C)(C)[C@H]1[C@@H]3C)c6cocc6
InChI
InChI=1S/C27H32O9/c1-13-19-20(22(29)32-5)36-27(13)26(31,23(30)24(19,2)3)11-15-16-10-18(28)34-21(14-7-9-33-12-14)25(16,4)8-6-17(15)35-27/h7,9-10,12-13,15,17,19-21,31H,6,8,11H2,1-5H3/t13-,15+,17-,19-,20+,21-,25+,26-,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32O9
Molecular Weight 500.54
AlogP 2.35
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 121.5
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2272101
PubChem 76319786
CONTENTS