ACONITANE-3,8,13,14,15-PENTOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-PENTAACETATE(ESTER)(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-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 MCVSISBFKCPEKX-LUXXCJAMSA-N
Smiles CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(=O)C)[C@@H](OC)[C@H](OC(=O)C)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)C)[C@H]([C@H](OC)[C@H]23)C14)OC(=O)C
InChI
InChI=1S/C35H51NO14/c1-11-36-14-32(15-42-7)22(46-16(2)37)12-23(43-8)34-21-13-33(49-19(5)40)29(47-17(3)38)24(21)35(50-20(6)41,31(30(33)45-10)48-18(4)39)25(28(34)36)26(44-9)27(32)34/h21-31H,11-15H2,1-10H3/t21-,22-,23+,24-,25-,26+,27-,28?,29-,30+,31+,32+,33-,34+,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H51NO14
Molecular Weight 709.78
AlogP -1.51
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 16.0
Polar Surface Area 171.66
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2296163
PubChem 76334802
CONTENTS