ACONITANE-3,8,13,14,15-PENTOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE,3,8,13,15-TETRAACETATE(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 OBOGIPHSFWTZPA-LMCMPINASA-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(=O)c7ccccc7)[C@@H]5[C@](OC(=O)C)([C@@H](OC(=O)C)[C@@H]6OC)[C@H]([C@H](OC)[C@H]23)C14)OC(=O)C
InChI
InChI=1S/C40H53NO14/c1-10-41-18-37(19-47-6)26(51-20(2)42)16-27(48-7)39-25-17-38(54-22(4)44)33(53-36(46)24-14-12-11-13-15-24)28(25)40(55-23(5)45,35(34(38)50-9)52-21(3)43)29(32(39)41)30(49-8)31(37)39/h11-15,25-35H,10,16-19H2,1-9H3/t25-,26-,27+,28-,29-,30+,31-,32?,33-,34+,35+,37+,38-,39+,40-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H53NO14
Molecular Weight 771.85
AlogP 0.16
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 17.0
Polar Surface Area 171.66
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 55.0

Cross References

Resources Reference
ChEMBL CHEMBL2296162
PubChem 76309417
CONTENTS