ACONITANE-8,13,14,15-TETROL,4-(METHOXYMETHYL)-20-METHYL-1,6,16-TRIMETHOXY-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 MIQLJRZMAHBESK-VXRLGRGGSA-N
Smiles Br.COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](O)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]13)C4N(C)C2
InChI
InChI=1S/C31H43NO9.BrH/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30;/h6-10,17-26,33,35-36H,11-15H2,1-5H3;1H/t17-,18+,19-,20-,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H44BrNO9
Molecular Weight 654.59
AlogP -0.48
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 127.15
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2296173
PubChem 76323991
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