(1S,2S,5S,6R,7R,8R,9R,12R)-5,6,12-TRIS(ACETYLOXY)-8-(BENZOYLOXY)-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 POKBFFWANFAPGO-WTPDSDAWSA-N
Smiles CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c5ccccc5)[C@]12OC(=O)C)[C@H]3OC(=O)C
InChI
InChI=1S/C34H38O12/c1-19(35)41-24-17-18-32(6,40)34-27(42-20(2)36)25(31(4,5)46-34)26(43-29(38)22-13-9-7-10-14-22)28(33(24,34)45-21(3)37)44-30(39)23-15-11-8-12-16-23/h7-16,24-28,40H,17-18H2,1-6H3/t24-,25+,26+,27+,28+,32-,33+,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H38O12
Molecular Weight 638.66
AlogP 2.89
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 160.96
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2287545
PubChem 76309238
CONTENTS