ACONITANE-4,8,9-TRIOL,20-ETHYL-1,14,16-TRIMETHOXY-4-(2-ACETYLAMINO)BENZOATE)(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 NWBWCXBPKTTZNQ-MUVXNFNYSA-N
Smiles 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/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)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H44N2O8
Molecular Weight 584.7
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 CHEMBL2296176
PubChem 5281279
CONTENTS