(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-BIS(ACETYLOXY)-7,8-BIS(BENZOYLOXY)-2-HYDROXY-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-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 UGZJBYQMLKPSRO-IBYODGHESA-N
Smiles CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c4ccccc4)[C@]5(OC(=O)C)[C@H](CC[C@](C)(O)[C@@]15OC2(C)C)OC(=O)c6ccccc6
InChI
InChI=1S/C39H40O12/c1-23(40)46-31-29-30(48-34(43)26-17-11-7-12-18-26)32(49-35(44)27-19-13-8-14-20-27)38(50-24(2)41)28(47-33(42)25-15-9-6-10-16-25)21-22-37(5,45)39(31,38)51-36(29,3)4/h6-20,28-32,45H,21-22H2,1-5H3/t28-,29+,30+,31+,32+,37-,38+,39-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H40O12
Molecular Weight 700.73
AlogP 4.56
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 160.96
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2287540
PubChem 76309237
CONTENTS