(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 3-(2,2-DIBROMOETHENYL)-2,2-DIMETHYLCYCLOPROPANE-1-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 ZSKHVNYZUCOULJ-YHSRVBBISA-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)C5C(C=C(Br)Br)C5(C)C)[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/C49H70Br2O12/c1-11-25(2)42-28(5)17-18-48(63-42)23-33-20-32(62-48)16-15-27(4)41(26(3)13-12-14-31-24-57-44-40(52)29(6)19-35(45(53)59-33)49(31,44)55)60-38-22-36(56-10)43(30(7)58-38)61-46(54)39-34(21-37(50)51)47(39,8)9/h12-15,19,21,25-26,28,30,32-36,38-44,52,55H,11,16-18,20,22-24H2,1-10H3/b13-12+,27-15+,31-14+/t25?,26-,28-,30-,32+,33-,34?,35-,36-,38-,39?,40+,41-,42+,43-,44+,48+,49+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H70Br2O12
Molecular Weight 1010.88

Cross References

Resources Reference
ChEMBL CHEMBL2228114
PubChem 76318691
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