(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-BIS(ACETYLOXY)-6-[(ACETYLOXY)METHYL]-5-(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 MKTPOWHSEPOJAK-HDTIBEGASA-N
Smiles CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C)[C@H]2OC(=O)c4ccccc4)[C@H]3OC(=O)C)OC(=O)c5ccccc5
InChI
InChI=1S/C35H40O12/c1-20(36)42-19-34-25(45-30(39)23-13-9-7-10-14-23)17-18-33(6,41)35(34)28(44-22(3)38)26(32(4,5)47-35)27(43-21(2)37)29(34)46-31(40)24-15-11-8-12-16-24/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28+,29+,33-,34-,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H40O12
Molecular Weight 652.68
AlogP 2.82
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 160.96
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2272211
PubChem 14193925
CONTENTS