(1S,1'S,2S,2'S)-2,2'-(4,4'-((1R,3AS,4R,6AS)-HEXAHYDROFURO[3,4-C]FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE))BIS(OXY)BIS(1-(4-HYDROXY-3-METHOXYPHENYL)PROPANE-1,3-DIOL)

/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 LSWNERGQFCAXLI-RJFHMDDPSA-N
Smiles COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c5cc(OC)c(O[C@@H](CO)[C@@H](O)c6ccc(O)c(OC)c6)c(OC)c5
InChI
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39+,40+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H50O16
Molecular Weight 810.84
AlogP 3.21
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 213.67
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 58.0

Cross References

Resources Reference
ChEMBL CHEMBL2268764
PubChem 53354809
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