PHENYL-ACETIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER

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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 WBQMSQCIPTYZCJ-PIVNMMCNSA-N
Smiles COc1cc(cc(OC)c1OC(=O)Cc2ccccc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35
InChI
InChI=1S/C29H26O8/c1-32-23-11-18(12-24(33-2)28(23)37-25(30)8-16-6-4-3-5-7-16)26-20-13-22-21(35-15-36-22)10-17(20)9-19-14-34-29(31)27(19)26/h3-7,10-13,19,26-27H,8-9,14-15H2,1-2H3/t19-,26+,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26O8
Molecular Weight 502.51
AlogP 4.69
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 89.52
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2230037
PubChem 44249513
CONTENTS