ACONITANE-4,8,9-TRIOL,20-ETHYL-1,14,16-TRIMETHOXY-4-(2-(ACETYLAMINO)BENZOATE)MONOHYDROBROMIDE(1-ALPHA,14-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 CFFYROOPXPKMEQ-VJQNPKKXSA-N
Smiles Br.CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]2C[C@H](C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC)OC(=O)c7ccccc7NC(=O)C
InChI
InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H45BrN2O8
Molecular Weight 665.61
AlogP 0.03
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 126.79
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2296177
PubChem 76313116
CONTENTS