sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C253H370F4N25NaO77S — CID 157098660

IUPACsodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC#CCC(OC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(OC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)nn1)c1ccc(OC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(C#CC#N)cc2)nn1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])c1)C(C)C.N#CC#Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.[Na+]
InChIInChI=1S/C89H134N10O28.C85H139N9O27.C63H93N5O17.C16H5F4NO5S.Na/c1-13-61(6)79(74(113-11)56-76(102)98-31-18-22-69(98)84(114-12)63(8)71(101)53-62(7)80(103)65-20-15-14-16-21-65)95(9)87(109)77(59(2)3)92-86(108)78(60(4)5)96(10)89(110)127-73(67-27-28-72(70(54-67)99(111)112)125-88-83(106)82(105)81(104)75(58-100)126-88)55-68-57-97(94-93-68)32-34-116-36-38-118-40-42-120-44-46-122-48-50-124-52-51-123-49-47-121-45-43-119-41-39-117-37-35-115-33-30-91-85(107)66-25-23-64(24-26-66)19-17-29-90;1-17-58(6)78(73(105-15)53-75(98)93-28-21-24-68(93)80(106-16)62(10)70(97)50-59(7)79(99)65-22-19-18-20-23-65)90(13)83(101)76(56(2)3)87-82(100)77(57(4)5)91(14)85(102)121-72(66-25-26-71(69(51-66)94(103)104)119-84-81(118-64(12)96)61(9)60(8)74(120-84)55-117-63(11)95)52-67-54-92(89-88-67)29-31-108-33-35-110-37-39-112-41-43-114-45-47-116-49-48-115-46-44-113-42-40-111-38-36-109-34-32-107-30-27-86;1-18-24-49(45-28-29-50(47(32-45)68(77)78)83-62-59(82-43(13)70)40(10)39(9)52(84-62)34-81-42(12)69)85-63(76)66(15)55(36(5)6)60(74)64-54(35(3)4)61(75)65(14)56(37(7)19-2)51(79-16)33-53(72)67-30-23-27-46(67)58(80-17)41(11)48(71)31-38(8)57(73)44-25-21-20-22-26-44;17-10-12(19)15(27(23,24)25)13(20)11(18)14(10)26-16(22)9-5-3-8(4-6-9)2-1-7-21;/h14-16,20-21,23-28,54,57,59-63,69,73-75,77-84,88,100,103-106H,13,18,22,30-53,55-56,58H2,1-12H3,(H,91,107)(H,92,108);18-20,22-23,25-26,51,54,56-62,68,72-74,76-81,84,99H,17,21,24,27-50,52-53,55,86H2,1-16H3,(H,87,100);1,20-22,25-26,28-29,32,35-41,46,49,51-52,54-59,62,73H,19,23-24,27,30-31,33-34H2,2-17H3,(H,64,74);3-6H,(H,23,24,25);/q;;;;+1/p-1/t61-,62-,63-,69-,73?,74+,75?,77-,78-,79-,80+,81?,82?,83?,84+,88?;58-,59-,60?,61?,62-,68-,72?,73+,74?,76-,77-,78-,79+,80+,81?,84?;37-,38-,39?,40?,41-,46-,49?,51+,52?,54-,55-,56-,57+,58+,59?,62?;;/m000../s1
InChIKeyAFMVEMIVDHVHOP-ZSWPPARMSA-M
MW5124.89 g/mol
LogP18.81
Rot. Bonds159

About sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 157098660) has the molecular formula C253H370F4N25NaO77S and a molecular weight of 5124.89 g/mol. Its IUPAC name is sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Namesodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID157098660
Molecular FormulaC253H370F4N25NaO77S
Molecular Weight5124.89 g/mol
Exact Mass5121.54
IUPAC Namesodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC#CCC(OC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(OC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)nn1)c1ccc(OC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(C#CC#N)cc2)nn1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])c1)C(C)C.N#CC#Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.[Na+]
InChIInChI=1S/C89H134N10O28.C85H139N9O27.C63H93N5O17.C16H5F4NO5S.Na/c1-13-61(6)79(74(113-11)56-76(102)98-31-18-22-69(98)84(114-12)63(8)71(101)53-62(7)80(103)65-20-15-14-16-21-65)95(9)87(109)77(59(2)3)92-86(108)78(60(4)5)96(10)89(110)127-73(67-27-28-72(70(54-67)99(111)112)125-88-83(106)82(105)81(104)75(58-100)126-88)55-68-57-97(94-93-68)32-34-116-36-38-118-40-42-120-44-46-122-48-50-124-52-51-123-49-47-121-45-43-119-41-39-117-37-35-115-33-30-91-85(107)66-25-23-64(24-26-66)19-17-29-90;1-17-58(6)78(73(105-15)53-75(98)93-28-21-24-68(93)80(106-16)62(10)70(97)50-59(7)79(99)65-22-19-18-20-23-65)90(13)83(101)76(56(2)3)87-82(100)77(57(4)5)91(14)85(102)121-72(66-25-26-71(69(51-66)94(103)104)119-84-81(118-64(12)96)61(9)60(8)74(120-84)55-117-63(11)95)52-67-54-92(89-88-67)29-31-108-33-35-110-37-39-112-41-43-114-45-47-116-49-48-115-46-44-113-42-40-111-38-36-109-34-32-107-30-27-86;1-18-24-49(45-28-29-50(47(32-45)68(77)78)83-62-59(82-43(13)70)40(10)39(9)52(84-62)34-81-42(12)69)85-63(76)66(15)55(36(5)6)60(74)64-54(35(3)4)61(75)65(14)56(37(7)19-2)51(79-16)33-53(72)67-30-23-27-46(67)58(80-17)41(11)48(71)31-38(8)57(73)44-25-21-20-22-26-44;17-10-12(19)15(27(23,24)25)13(20)11(18)14(10)26-16(22)9-5-3-8(4-6-9)2-1-7-21;/h14-16,20-21,23-28,54,57,59-63,69,73-75,77-84,88,100,103-106H,13,18,22,30-53,55-56,58H2,1-12H3,(H,91,107)(H,92,108);18-20,22-23,25-26,51,54,56-62,68,72-74,76-81,84,99H,17,21,24,27-50,52-53,55,86H2,1-16H3,(H,87,100);1,20-22,25-26,28-29,32,35-41,46,49,51-52,54-59,62,73H,19,23-24,27,30-31,33-34H2,2-17H3,(H,64,74);3-6H,(H,23,24,25);/q;;;;+1/p-1/t61-,62-,63-,69-,73?,74+,75?,77-,78-,79-,80+,81?,82?,83?,84+,88?;58-,59-,60?,61?,62-,68-,72?,73+,74?,76-,77-,78-,79+,80+,81?,84?;37-,38-,39?,40?,41-,46-,49?,51+,52?,54-,55-,56-,57+,58+,59?,62?;;/m000../s1
InChIKeyAFMVEMIVDHVHOP-ZSWPPARMSA-M
XLogP18.81
TPSA1268.20 Ų
H-Bond Donors12
H-Bond Acceptors86
Rotatable Bonds159
Heavy Atoms361
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005124.89
LogP ≤ 518.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1086

Analyze sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;[2-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate;bis(carbon dioxide);[6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxan-2-yl] formate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate;[2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate
CID 157344547
[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 157098663
[2-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-4,5,6-trimethyloxan-3-yl] acetate
CID 157344548
(2S,3S,4S,5R,6S)-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172566082
2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 162776647
2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 177115743
1-[3-nitro-4-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyphenyl]but-3-ynyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158375938
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174246061
[2-(aminomethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 174246376
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174244639
4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[(1-carboxy-2-phenylethyl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindole-2-carboxylic acid
CID 174244640
(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid
CID 167555955

Frequently Asked Questions

What is the IUPAC name of sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 157098660) is sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is C#CCC(OC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(OC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)nn1)c1ccc(OC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)c([N+](=O)[O-])c1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(C#CC#N)cc2)nn1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])c1)C(C)C.N#CC#Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.[Na+].
What is the InChIKey of sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is AFMVEMIVDHVHOP-ZSWPPARMSA-M. The full InChI is InChI=1S/C89H134N10O28.C85H139N9O27.C63H93N5O17.C16H5F4NO5S.Na/c1-13-61(6)79(74(113-11)56-76(102)98-31-18-22-69(98)84(114-12)63(8)71(101)53-62(7)80(103)65-20-15-14-16-21-65)95(9)87(109)77(59(2)3)92-86(108)78(60(4)5)96(10)89(110)127-73(67-27-28-72(70(54-67)99(111)112)125-88-83(106)82(105)81(104)75(58-100)126-88)55-68-57-97(94-93-68)32-34-116-36-38-118-40-42-120-44-46-122-48-50-124-52-51-123-49-47-121-45-43-119-41-39-117-37-35-115-33-30-91-85(107)66-25-23-64(24-26-66)19-17-29-90;1-17-58(6)78(73(105-15)53-75(98)93-28-21-24-68(93)80(106-16)62(10)70(97)50-59(7)79(99)65-22-19-18-20-23-65)90(13)83(101)76(56(2)3)87-82(100)77(57(4)5)91(14)85(102)121-72(66-25-26-71(69(51-66)94(103)104)119-84-81(118-64(12)96)61(9)60(8)74(120-84)55-117-63(11)95)52-67-54-92(89-88-67)29-31-108-33-35-110-37-39-112-41-43-114-45-47-116-49-48-115-46-44-113-42-40-111-38-36-109-34-32-107-30-27-86;1-18-24-49(45-28-29-50(47(32-45)68(77)78)83-62-59(82-43(13)70)40(10)39(9)52(84-62)34-81-42(12)69)85-63(76)66(15)55(36(5)6)60(74)64-54(35(3)4)61(75)65(14)56(37(7)19-2)51(79-16)33-53(72)67-30-23-27-46(67)58(80-17)41(11)48(71)31-38(8)57(73)44-25-21-20-22-26-44;17-10-12(19)15(27(23,24)25)13(20)11(18)14(10)26-16(22)9-5-3-8(4-6-9)2-1-7-21;/h14-16,20-21,23-28,54,57,59-63,69,73-75,77-84,88,100,103-106H,13,18,22,30-53,55-56,58H2,1-12H3,(H,91,107)(H,92,108);18-20,22-23,25-26,51,54,56-62,68,72-74,76-81,84,99H,17,21,24,27-50,52-53,55,86H2,1-16H3,(H,87,100);1,20-22,25-26,28-29,32,35-41,46,49,51-52,54-59,62,73H,19,23-24,27,30-31,33-34H2,2-17H3,(H,64,74);3-6H,(H,23,24,25);/q;;;;+1/p-1/t61-,62-,63-,69-,73?,74+,75?,77-,78-,79-,80+,81?,82?,83?,84+,88?;58-,59-,60?,61?,62-,68-,72?,73+,74?,76-,77-,78-,79+,80+,81?,84?;37-,38-,39?,40?,41-,46-,49?,51+,52?,54-,55-,56-,57+,58+,59?,62?;;/m000../s1.
What are the key properties of sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 5124.89 g/mol, XLogP of 18.81, 159 rotatable bonds, 12 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[5-acetyloxy-6-[4-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetyloxy-6-[4-[1-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-ynyl]-2-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-1-[3-nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 157098660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).