ETHYL 3-(10-(3-ETHOXY-1-((3AR,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)DECYLAMINO)-3-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE

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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 FNEQVLTTXCIVKY-UQNBKWJZSA-N
Smiles CCOC(=O)CC(NCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC
InChI
InChI=1S/C36H64N2O12/c1-9-43-25(39)21-23(27-29(41-7)31-33(45-27)49-35(3,4)47-31)37-19-17-15-13-11-12-14-16-18-20-38-24(22-26(40)44-10-2)28-30(42-8)32-34(46-28)50-36(5,6)48-32/h23-24,27-34,37-38H,9-22H2,1-8H3/t23?,24?,27-,28+,29+,30-,31-,32+,33-,34+

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H64N2O12
Molecular Weight 716.9
AlogP 2.43
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 25.0
Polar Surface Area 150.5
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2259689
PubChem 76330037
CONTENTS