Compound Synopsis
Compound Overview
Bioactivity Data Summary
Protein Affinity Profile
Cellline Sensitivity Profile

197111 - Overview - Compound Synopsis

Synonyms
Molecular Formula
C82H115Cl2NO39
InChI
InChI=1S/C82H115Cl2NO39/c1-19-23-100-43-27-36(4)52(45(28-43)101-24-20-2)72(90)113-48-34-107-82(71-62(48)105-35-106-71)121-49-33-104-74(66(61(49)122-82)103-26-22-86)119-75-65(98-17)56(88)60(47(114-75)32-95-14)117-77-79(12,92)70(59(96-15)39(7)111-77)118-76-67(89)80(13)69(42(10)110-76)123-81(124-80)30-44(87)57(40(8)120-81)115-50-29-46(112-51-31-78(11,85(93)94)68(99-18)41(9)109-51)58(38(6)108-50)116-73(91)53-37(5)54(83)64(102-25-21-3)55(84)63(53)97-16/h19-21,27-28,38-42,44,46-51,56-62,65-71,74-77,86-89,92H,1-3,22-26,29-35H2,4-18H3/t38-,39-,40-,41+,42-,44-,46-,47-,48-,49+,50+,51+,56+,57-,58-,59+,60-,61-,62+,65+,66-,67-,68+,69-,70+,71-,74+,75+,76+,77+,78+,79-,80-,81-,82-/m1/s1
Smiles
C=CCOc1cc(C)c(C(=O)O[C@@H]2CO[C@@]3(O[C@H]4CO[C@@H](O[C@@H]5O[C@H](COC)[C@@H](O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@H]8O[C@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O[C@H]%11C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O%11)[C@H](OC(=O)c%11c(C)c(Cl)c(OCC=C)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@]8(C)[C@@H]7O)[C@@]6(C)O)[C@H](O)[C@@H]5OC)[C@H](OCCO)[C@@H]4O3)[C@@H]3OCO[C@@H]23)c(OCC=C)c1
Cross References
UniChem100744
canSAR197111
ChEMBLCHEMBL385529
Commercially Available
Unknown


MOLECULAR_WEIGHT ALOGP HBOND_DONORS HBOND_ACCEPTORS ATOMS CONTAINS_TOXICOPHORE
Properties 1807.642328224.24644540239Yes


Compounds with the same scaffold


Image of compound ID: 197111
Murko Scaffold Family: 13 compoundsClick here to open a new canSAR search with these compounds

Maximum number shown here is 12