3-BENZYL-6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-METHOXYBENZYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE

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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 GGEKEQQMAFHMEI-ZNPVVDRKSA-N
Smiles COc1ccc(CN2C(CC(=O)N(Cc3ccccc3)C2=O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6)cc1
InChI
InChI=1S/C33H36N2O7/c1-33(2)41-30-29(39-21-24-12-8-5-9-13-24)28(40-31(30)42-33)26-18-27(36)35(20-22-10-6-4-7-11-22)32(37)34(26)19-23-14-16-25(38-3)17-15-23/h4-17,26,28-31H,18-21H2,1-3H3/t26?,28-,29+,30-,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H36N2O7
Molecular Weight 572.65
AlogP 3.76
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 86.77
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2259919
PubChem 76333698
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