ACONITANE-3,8,13,14-TETROL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE 3,8-DIACETATE,(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,16-BETA)

/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 SETYSPQJJWEOEA-CZXQAPHYSA-N
Smiles CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]23)C14)OC)OC(=O)C
InChI
InChI=1S/C36H49NO11/c1-8-37-17-33(18-42-4)23(46-19(2)38)14-24(43-5)36-22-15-34(41)25(44-6)16-35(48-20(3)39,27(30(36)37)28(45-7)29(33)36)26(22)31(34)47-32(40)21-12-10-9-11-13-21/h9-13,22-31,41H,8,14-18H2,1-7H3/t22-,23-,24+,25+,26-,27-,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H49NO11
Molecular Weight 671.77
AlogP -0.03
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 139.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2296168
PubChem 76323990
CONTENTS