ACONITANE-6,10-DIOL,20-ETHYL-4-METHYL-7,8-(METHYLENEBIS(OXY))-1,14,16-TRIMETHOXY-6-ACETATE(1-ALPHA,6-BETA,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 DTTPWCNKTMQMTE-OJQGQUOWSA-N
Smiles CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(=O)C)[C@]5(OCO[C@@]56C[C@H](OC)[C@H]7C[C@]3(O)[C@@H]6[C@H]7OC)C14
InChI
InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H41NO8
Molecular Weight 507.62
AlogP -0.73
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 95.92
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2296154
PubChem 5460428
CONTENTS