N1-(((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N10-(((3AR,5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)DECANE-1,10-DIAMINE

/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 ZDGLTVNXOZSGQN-BZSGROKUSA-N
Smiles CO[C@@H]1[C@H](CNCCCCCCCCCCNC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@H]4OC(C)(C)O[C@@H]14
InChI
InChI=1S/C28H52N2O8/c1-27(2)35-23-21(31-5)19(33-25(23)37-27)17-29-15-13-11-9-7-8-10-12-14-16-30-18-20-22(32-6)24-26(34-20)38-28(3,4)36-24/h19-26,29-30H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25-,26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H52N2O8
Molecular Weight 544.72
AlogP 1.76
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 97.9
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2259703
PubChem 76333677
CONTENTS