(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-BIS(ACETYLOXY)-7-(BENZOYLOXY)-2-HYDROXY-8-(4-METHOXYBUTYL)-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 JHTXDDLQJDLFCM-MADCNHOOSA-N
Smiles COCCCC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)c5ccccc5
InChI
InChI=1S/C37H46O11/c1-23(38)44-31-29-27(19-13-14-22-43-6)30(46-33(41)26-17-11-8-12-18-26)36(47-24(2)39)28(45-32(40)25-15-9-7-10-16-25)20-21-35(5,42)37(31,36)48-34(29,3)4/h7-12,15-18,27-31,42H,13-14,19-22H2,1-6H3/t27-,28+,29-,30-,31-,35+,36-,37+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H46O11
Molecular Weight 666.75
AlogP 4.12
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 143.89
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2287538
PubChem 76312939
CONTENTS