METHYL 6-HYDROXYANGOLENSATE

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Synonyms
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 GOYZKWCPWBKPIG-WCORHPHQSA-N
Smiles COC(=O)C(O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5cocc5)[C@]3(C)CC[C@@H](C4=C)[C@]12C
InChI
InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20?,21-,22-,25-,26-,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H34O8
Molecular Weight 486.55
AlogP 2.43
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 112.27
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL1080703
PubChem 21596328
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