(1S,2R,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-TETRAKIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-7-YL BENZOATE

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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 NFOQLYSQUBGBCQ-OTHBGTIFSA-N
Smiles C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C
InChI
InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(42-20(5)36)31(15-39-17(2)33)28(44-29(38)22-12-10-9-11-13-22)25(41-19(4)35)24-27(43-21(6)37)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3/t16-,23+,24-,25-,26+,27-,28+,31+,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H40O13
Molecular Weight 632.65
AlogP 1.65
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 14.0
Polar Surface Area 167.03
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2272204
PubChem 14431374
CONTENTS