(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 2,6-DICHLORO-5-FLUOROPYRIDINE-3-CARBOXYLATE

/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 LOYOIGJCEMPXII-FVHKRZHNSA-N
Smiles CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](OC(=O)c4cc(F)c(Cl)nc4Cl)[C@@H](C)\C=C\C=C\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2
InChI
InChI=1S/C40H50Cl2FNO9/c1-7-20(2)33-23(5)13-14-39(53-33)18-27-16-26(52-39)12-11-22(4)32(51-37(46)28-17-30(43)36(42)44-35(28)41)21(3)9-8-10-25-19-49-34-31(45)24(6)15-29(38(47)50-27)40(25,34)48/h8-11,15,17,20-21,23,26-27,29,31-34,45,48H,7,12-14,16,18-19H2,1-6H3/b9-8+,22-11+,25-10+/t20?,21-,23-,26+,27-,29-,31+,32-,33+,34+,39+,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H50Cl2FNO9
Molecular Weight 778.73
AlogP 6.96
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 133.64
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2228115
PubChem 76333180
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