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

/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 JCRGBLRCUXHEQZ-SAOQDWNRSA-N
Smiles CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)C)[C@@H](OC(=O)c4ccccc4)[C@@]2(C1)OC(=O)C)[C@H]3OC(=O)C
InChI
InChI=1S/C29H36O12/c1-15(30)36-20-13-27(7,35)29-23(38-17(3)32)21(26(5,6)41-29)22(37-16(2)31)24(28(29,14-20)40-18(4)33)39-25(34)19-11-9-8-10-12-19/h8-12,20-24,35H,13-14H2,1-7H3/t20-,21+,22+,23+,24+,27-,28+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36O12
Molecular Weight 576.59
AlogP 0.71
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 160.96
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2287313
PubChem 76334622
CONTENTS