BENZOIC ACID(1R,4S,5S,6R,7S,8R,9R,12R)-5,8,12-TRIACETOXY-4-ACETYL-6-HYDROXY-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 GZLDHWRFYBTNAA-RZKXHYTPSA-N
Smiles CC1C[C@@H]([C@H](OC(=O)C)[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C)C(=O)C
InChI
InChI=1S/C29H36O11/c1-14-13-20(15(2)30)23(37-17(4)32)28(35)25(39-26(34)19-11-9-8-10-12-19)22(36-16(3)31)21-24(38-18(5)33)29(14,28)40-27(21,6)7/h8-12,14,20-25,35H,13H2,1-7H3/t14?,20-,21-,22-,23+,24-,25+,28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36O11
Molecular Weight 560.59
AlogP 1.35
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 151.72
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2287547
PubChem 76327381
CONTENTS