ACONITANE-8,13,14,15-TETROL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-8-ACETATE 14-BENZOATE,HYDROBROMIDE(1-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 QJUUTBMHIVNBSD-OKWDAJIESA-N
Smiles Br.COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]13)C4N(C)C2
InChI
InChI=1S/C33H45NO10.BrH/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32;/h7-11,19-28,36,38H,12-16H2,1-6H3;1H/t19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H46BrNO10
Molecular Weight 696.62
AlogP -0.1
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 133.22
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2296171
PubChem 76316646
CONTENTS