ACONITANE-4,8,9-TRIOL,20-ETHYL-1,14,16-TRIMETHOXY-4-(2-(ACETYLAMINO)BENZOATE)8,9-DIACETATE(1-ALPHA,14-ALPHA,16-BETA)

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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 JPENFIXEWVYNHG-SEEMUINQSA-N
Smiles CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]2C[C@H](C13)[C@]5(C[C@H](OC)[C@H]6C[C@@H]4[C@]5(OC(=O)C)[C@H]6OC)OC(=O)C)OC(=O)c7ccccc7NC(=O)C
InChI
InChI=1S/C36H48N2O10/c1-8-38-18-33(48-32(42)22-11-9-10-12-25(22)37-19(2)39)14-13-29(44-6)35-27(33)16-24(30(35)38)34(46-20(3)40)17-26(43-5)23-15-28(35)36(34,31(23)45-7)47-21(4)41/h9-12,23-24,26-31H,8,13-18H2,1-7H3,(H,37,39)/t23-,24-,26+,27-,28+,29+,30?,31+,33-,34+,35+,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H48N2O10
Molecular Weight 668.77
AlogP 0.79
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 138.92
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2296178
PubChem 76323994
CONTENTS