(1S,2S,5S,6S,7S,8S,9R,12R)-7,8-BIS(ACETYLOXY)-5-(BENZOYLOXY)-2-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-12-YL PYRIDINE-3-CARBOXYLATE

/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 NZDZSXKCSHEVTK-KMASGLHRSA-N
Smiles CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@]2(C)[C@H](CC[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(=O)c4cccnc4)OC(=O)c5ccccc5
InChI
InChI=1S/C32H37NO10/c1-18(34)39-24-23-25(42-28(37)21-13-10-16-33-17-21)32(43-29(23,3)4)30(5,38)15-14-22(31(32,6)26(24)40-19(2)35)41-27(36)20-11-8-7-9-12-20/h7-13,16-17,22-26,38H,14-15H2,1-6H3/t22-,23+,24-,25+,26+,30-,31-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37NO10
Molecular Weight 595.64
AlogP 2.38
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 147.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2272201
PubChem 76330670
CONTENTS