(2S,3S,4S,6R)-6-[(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-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-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 WLKXXCBNLYWSDU-ALVKIIMFSA-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](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5cc(F)c(Cl)nc5Cl)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2
InChI
InChI=1S/C47H62Cl2FNO12/c1-9-23(2)39-26(5)15-16-46(63-39)21-31-18-30(62-46)14-13-25(4)38(24(3)11-10-12-29-22-57-41-37(52)27(6)17-33(45(54)59-31)47(29,41)55)60-36-20-35(56-8)40(28(7)58-36)61-44(53)32-19-34(50)43(49)51-42(32)48/h10-13,17,19,23-24,26,28,30-31,33,35-41,52,55H,9,14-16,18,20-22H2,1-8H3/b11-10+,25-13+,29-12+/t23?,24-,26-,28-,30+,31-,33-,35-,36-,37+,38-,39+,40-,41+,46+,47+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H62Cl2FNO12
Molecular Weight 922.9
AlogP 7.27
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 161.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 63.0

Cross References

Resources Reference
ChEMBL CHEMBL2228116
PubChem 76329528
CONTENTS