ACONITANE-3,8,13,14-TETROL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-TETRAACETATE(ESTER)(1-ALPHA,3-ALPHA,6-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 AGOURVNSAGQTPY-DQMIRKSTSA-N
Smiles CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(=O)C)[C@H](C[C@](OC(=O)C)([C@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)C)OC)OC(=O)C
InChI
InChI=1S/C33H49NO12/c1-10-34-14-30(15-39-6)21(43-16(2)35)11-22(40-7)33-20-12-31(45-18(4)37)23(41-8)13-32(46-19(5)38,24(20)29(31)44-17(3)36)25(28(33)34)26(42-9)27(30)33/h20-29H,10-15H2,1-9H3/t20-,21-,22+,23+,24-,25-,26+,27-,28?,29-,30+,31+,32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H49NO12
Molecular Weight 651.74
AlogP -1.31
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 14.0
Polar Surface Area 145.36
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2296170
CONTENTS