ETHYL 3-(12-(3-ETHOXY-1-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)DODECYLAMINO)-3-((5S,6R,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-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 ZOCBTVDUOARQSQ-HIORKMJXSA-N
Smiles CCOC(=O)CC(NCCCCCCCCCCCCNC(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/C38H68N2O12/c1-9-45-27(41)23-25(29-31(43-7)33-35(47-29)51-37(3,4)49-33)39-21-19-17-15-13-11-12-14-16-18-20-22-40-26(24-28(42)46-10-2)30-32(44-8)34-36(48-30)52-38(5,6)50-34/h25-26,29-36,39-40H,9-24H2,1-8H3/t25?,26?,29-,30+,31+,32-,33-,34+,35-,36+

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H68N2O12
Molecular Weight 744.95
AlogP 3.34
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 27.0
Polar Surface Area 150.5
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL2259690
PubChem 76308327
CONTENTS