(+/-)-REL-(1S,3AS,4R,6AR)-1-(5-(BENZO[D][1,3]DIOXOL-5-YLMETHOXY)-2-METHOXYPHENYL)-4-(2,6-DIMETHOXYPHENOXY)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 SXEJMOVJCZZUSX-CZECKZAGSA-N
Smiles COc1cccc(OC)c1O[C@H]2OC[C@@H]3[C@H](OC[C@]23O)c4cc(OCc5ccc6OCOc6c5)ccc4OC
InChI
InChI=1S/C29H30O10/c1-31-21-10-8-18(34-13-17-7-9-22-25(11-17)38-16-37-22)12-19(21)26-20-14-35-28(29(20,30)15-36-26)39-27-23(32-2)5-4-6-24(27)33-3/h4-12,20,26,28,30H,13-16H2,1-3H3/t20-,26-,28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30O10
Molecular Weight 538.54
AlogP 3.69
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 103.3
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2288233
PubChem 76331100
CONTENTS