BENZOIC ACID (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-TRIACETOXY-6-ACETOXYMETHYL-2,10,10-TRIMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-7-YL ESTER

/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 PBBYYGCXAHKQFJ-YLMNRMNTSA-N
Smiles C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](C[C@@H]3[C@@H](OC(=O)C)[C@]12OC3(C)C)OC(=O)c4ccccc4
InChI
InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38O11
Molecular Weight 574.62
AlogP 2.01
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 12.0
Polar Surface Area 140.72
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL364252
PubChem 14414924
CONTENTS