(3S)-ETHYL 3-(7-(3-ETHOXY-1-((3AR,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)HEPTYLAMINO)-3-((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 CYYZRHCIBDILLS-DLHQLQPPSA-N
Smiles CCOC(=O)CC(NCCCCCCCNC(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/C33H58N2O12/c1-9-40-22(36)18-20(24-26(38-7)28-30(42-24)46-32(3,4)44-28)34-16-14-12-11-13-15-17-35-21(19-23(37)41-10-2)25-27(39-8)29-31(43-25)47-33(5,6)45-29/h20-21,24-31,34-35H,9-19H2,1-8H3/t20?,21?,24-,25+,26+,27-,28-,29+,30-,31+

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H58N2O12
Molecular Weight 674.82
AlogP 1.06
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 22.0
Polar Surface Area 150.5
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2259900
PubChem 76333695
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