ACONITANE-7,8-DIOL,20-ETHYL-4-(((2-(3-METHYL-2,5-DIOXO-1-PYRROLIDINYL)BENZOYL)OXY)METHYL)-1,6,14,16-TETRAMETHOXY-(1-ALPHA,4(S),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 XLTANAWLDBYGFU-JSIWIKNZSA-N
Smiles CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8OC)[C@](O)([C@@H](OC)[C@H]25)C16)OC
InChI
InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36-,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H50N2O10
Molecular Weight 682.8
AlogP 0.1
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 144.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2296158
PubChem 10919507
CONTENTS