(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-(ACETYLOXY)-7-(BENZOYLOXY)-2,3,12-TRIHYDROXY-2,6,10,10-TETRAMETHYL-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 RSDXFNWSTCBSBH-MIANIWADSA-N
Smiles CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)[C@H]3O
InChI
InChI=1S/C31H36O10/c1-17(32)38-22-24(34)30(5,37)31-23(33)20(28(2,3)41-31)16-21(39-26(35)18-12-8-6-9-13-18)29(31,4)25(22)40-27(36)19-14-10-7-11-15-19/h6-15,20-25,33-34,37H,16H2,1-5H3/t20-,21+,22-,23-,24+,25+,29-,30+,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36O10
Molecular Weight 568.61
AlogP 2.22
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 148.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2287320
PubChem 76316458
CONTENTS