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

/static/temp/default.svg Search structure
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 SOTNZZQJQQNKRQ-LOETWCMCSA-N
Smiles CCOC(=O)CC(NCCCNC(CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OCc6ccccc6
InChI
InChI=1S/C41H58N2O12/c1-7-46-30(44)22-28(32-34(48-24-26-16-11-9-12-17-26)36-38(50-32)54-40(3,4)52-36)42-20-15-21-43-29(23-31(45)47-8-2)33-35(49-25-27-18-13-10-14-19-27)37-39(51-33)55-41(5,6)53-37/h9-14,16-19,28-29,32-39,42-43H,7-8,15,20-25H2,1-6H3/t28?,29?,32-,33+,34+,35-,36-,37+,38-,39+

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H58N2O12
Molecular Weight 770.91
AlogP 2.28
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 22.0
Polar Surface Area 150.5
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 55.0

Cross References

Resources Reference
ChEMBL CHEMBL2259691
PubChem 76333676
CONTENTS