BENZOIC ACID(1R,4S,5S,6R,7S,8R,9R,12R)-5,6,8,12-TETRAACETOXY-4ACETYL-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 YVFCBIZXGOYZBC-HTSRGMDFSA-N
Smiles CC1C[C@@H]([C@H](OC(=O)C)[C@@]2(OC(=O)C)[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/C31H38O12/c1-15-14-22(16(2)32)25(39-18(4)34)31(42-20(6)36)27(41-28(37)21-12-10-9-11-13-21)24(38-17(3)33)23-26(40-19(5)35)30(15,31)43-29(23,7)8/h9-13,15,22-27H,14H2,1-8H3/t15?,22-,23-,24-,25+,26-,27+,30-,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H38O12
Molecular Weight 602.63
AlogP 1.73
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 12.0
Polar Surface Area 157.8
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2287546
PubChem 76320166
CONTENTS