(+/-)-REL-(1S,3AS,4R,6AR)-4-(2,6-DIMETHOXYPHENOXY)-1-(2-METHOXY-5-(2-(2-METHOXYETHOXY)ETHOXY)PHENYL)HEXAHYDROFURO[3,4-C]FURAN-3A-OL

/static/temp/default.svg Search structure
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 SRNWEQVLWJCVGS-KYTRFIICSA-N
Smiles COCCOCCOc1ccc(OC)c(c1)[C@H]2OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]23
InChI
InChI=1S/C26H34O10/c1-28-10-11-32-12-13-33-17-8-9-20(29-2)18(14-17)23-19-15-34-25(26(19,27)16-35-23)36-24-21(30-3)6-5-7-22(24)31-4/h5-9,14,19,23,25,27H,10-13,15-16H2,1-4H3/t19-,23-,25-,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34O10
Molecular Weight 506.54
AlogP 2.08
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 103.3
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2288239
PubChem 76327425
CONTENTS