22,23-DIHYDRO-7-KETO-11-METHOXYAZADIRACHTIN

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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 IWBVOBJGMOLADZ-SDVDZUPCSA-N
Smiles COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@]4(CO[C@@](OC)([C@H]4[C@@](C)(C3=O)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OCC[C@]78O)C(=O)OC)[C@H](C[C@H]2OC(=O)C)OC(=O)\C(=C\C)\C
InChI
InChI=1S/C36H46O16/c1-9-16(2)25(39)50-19-13-20(49-17(3)37)33(27(40)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(41)44-7)26(32)30(4,24(22)38)36-21-12-18(31(36,5)52-36)34(42)10-11-46-29(34)51-21/h9,18-23,26,29,42H,10-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,26+,29+,30-,31+,32+,33+,34+,35+,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H46O16
Molecular Weight 734.74
AlogP -0.82
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 201.17
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL2269392
PubChem 21728541
CONTENTS