N1-(((5R,6S,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)-N12-(((5S,6R)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)DODECANE-1,12-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 FYHVXCHORCBXTP-KHFCRRTKSA-N
Smiles CO[C@@H]1[C@H](CNCCCCCCCCCCCCNC[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/C30H56N2O8/c1-29(2)37-25-23(33-5)21(35-27(25)39-29)19-31-17-15-13-11-9-7-8-10-12-14-16-18-32-20-22-24(34-6)26-28(36-22)40-30(3,4)38-26/h21-28,31-32H,7-20H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H56N2O8
Molecular Weight 572.77
AlogP 2.68
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 97.9
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2259704
PubChem 76311975
CONTENTS