ACONITANE-3,8,13,14,15-PENTOL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-,8-ACETATE14-BENZOATE,HYDROBROMIDE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)

/static/temp/default.svg Search structure
Molecule Category Salt-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 BQESRYPXHSPANU-AVGYXHFTSA-N
Smiles Br.COC[C@]12CN(C)C3[C@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)C)[C@H]5[C@H]6OC(=O)c7ccccc7
InChI
InChI=1S/C33H45NO11.BrH/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32;/h7-11,18-28,36-37,39H,12-15H2,1-6H3;1H/t18-,19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H46BrNO11
Molecular Weight 712.62
AlogP -1.33
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 153.45
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2296164
PubChem 76334803
CONTENTS