(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-6-(BUTAN-2-YL)-24'-HYDROXY-21'-(METHOXYIMINO)-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 4-CHLOROBENZOATE

/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 WJYBRZZPYCDKNK-JBZKESSJSA-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)c4ccc(Cl)cc4)[C@@H](C)\C=C\C=C\5/CO[C@@H]6\C(=N\OC)\C(=C[C@@H](C(=O)O3)[C@]56O)C)O2
InChI
InChI=1S/C42H54ClNO9/c1-8-24(2)37-27(5)18-19-41(53-37)22-33-21-32(52-41)17-12-26(4)36(51-39(45)29-13-15-31(43)16-14-29)25(3)10-9-11-30-23-49-38-35(44-48-7)28(6)20-34(40(46)50-33)42(30,38)47/h9-16,20,24-25,27,32-34,36-38,47H,8,17-19,21-23H2,1-7H3/b10-9+,26-12+,30-11+,44-35+/t24?,25-,27-,32+,33-,34-,36-,37+,38+,41+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H54ClNO9
Molecular Weight 752.33
AlogP 7.21
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 122.11
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2228092
PubChem 76322329
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