(3AR,4S,9R,9AR)-6,7-BIS(BENZYLOXY)-1-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-1,3,3A,4,9,9A-HEXAHYDRONAPHTHO[2,3-C]FURAN-4-YL 2-PHENYLACETATE

/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 GOSITYZRULMUHJ-UWHWWSQDSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)Cc4ccccc4)c5cc(OCc6ccccc6)c(OCc7ccccc7)cc25
InChI
InChI=1S/C43H40O9/c1-46-36-20-30(21-37(47-2)42(36)48-3)39-31-22-34(49-24-28-15-9-5-10-16-28)35(50-25-29-17-11-6-12-18-29)23-32(31)41(33-26-51-43(45)40(33)39)52-38(44)19-27-13-7-4-8-14-27/h4-18,20-23,33,39-41H,19,24-26H2,1-3H3/t33-,39+,40-,41+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H40O9
Molecular Weight 700.77
AlogP 7.56
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 98.75
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL2288953
PubChem 76320273
CONTENTS