(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)

C243H268F9N30O60S12+ — CID 161329087

IUPAC(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
SMILESCC(C)CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)NS)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.CC(CC[N+]1=C(/C=C/C2=C(Cc3ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)C(F)(F)F)cc4)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].CC(CC[N+]1=C(/C=C/C2=C(NCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].NCCCC[C@H](CC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C85H92F3N9O15S2.C74H81F3N10O14S2.C56H63N3O8S3.C28H31F3N8O8.5O3S/c1-51(113(107,108)109)43-45-95-69-39-30-55-15-10-12-21-65(55)73(69)83(3,4)71(95)41-32-57-18-14-19-58(33-42-72-84(5,6)74-66-22-13-11-16-56(66)31-40-70(74)96(72)46-44-52(2)114(110,111)112)67(57)47-54-25-23-53(24-26-54)27-36-63(98)20-9-7-8-17-60(79(102)103)48-64(99)37-38-68(80(104)105)92-77(100)59-28-34-62(35-29-59)97(81(106)85(86,87)88)50-61-49-90-76-75(91-61)78(101)94-82(89)93-76;1-43(102(96,97)98)35-38-85-57-31-23-45-14-7-9-19-54(45)61(57)72(3,4)59(85)33-25-47-17-13-18-48(26-34-60-73(5,6)62-55-20-10-8-15-46(55)24-32-58(62)86(60)39-36-44(2)103(99,100)101)63(47)79-37-12-11-16-50(68(91)92)40-53(88)29-30-56(69(93)94)82-66(89)49-21-27-52(28-22-49)87(70(95)74(75,76)77)42-51-41-80-65-64(81-51)67(90)84-71(78)83-65;1-36(2)31-33-58-48-27-19-42-35-44(70(64,65)66)24-25-46(42)53(48)56(6,7)49(58)28-20-40-12-10-13-41(54(40)67-43-22-15-38(16-23-43)17-30-51(60)57-68)21-29-50-55(4,5)52-45-14-9-8-11-39(45)18-26-47(52)59(50)34-32-37(3)69(61,62)63;29-28(30,31)26(47)39(13-16-12-34-21-20(35-16)23(42)38-27(33)37-21)17-6-4-14(5-7-17)22(41)36-19(25(45)46)9-8-18(40)11-15(24(43)44)3-1-2-10-32;5*1-4(2)3/h10-13,15-16,21-26,28-35,39-42,49,51-52,60,68H,7-9,14,17-20,27,36-38,43-48,50H2,1-6H3,(H7-,89,90,92,93,94,100,101,102,103,104,105,107,108,109,110,111,112);7-10,14-15,19-28,31-34,41,43-44,50,56H,11-13,16-18,29-30,35-40,42H2,1-6H3,(H8,78,80,82,83,84,89,90,91,92,93,94,96,97,98,99,100,101);8-9,11,14-16,18-29,35-37H,10,12-13,17,30-34H2,1-7H3,(H3-,57,60,61,62,63,64,65,66,68);4-7,12,15,19H,1-3,8-11,13,32H2,(H,36,41)(H,43,44)(H,45,46)(H3,33,34,37,38,42);;;;;/p+1/b;47-25+,59-33+;;;;;;;/t51?,52?,60-,68+;43?,44?,50?,56-;;15-,19+;;;;;/m10.1...../s1
InChIKeyVLEDUVBUXDJTDR-GLRHVEDDSA-O
MW5124.75 g/mol
LogP32.50
Rot. Bonds95

About (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)

(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) (PubChem CID 161329087) has the molecular formula C243H268F9N30O60S12+ and a molecular weight of 5124.75 g/mol. Its IUPAC name is (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide).

Molecular Properties

Compound Name(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
PubChem CID161329087
Molecular FormulaC243H268F9N30O60S12+
Molecular Weight5124.75 g/mol
Exact Mass5120.53
IUPAC Name(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
SMILESCC(C)CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)NS)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.CC(CC[N+]1=C(/C=C/C2=C(Cc3ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)C(F)(F)F)cc4)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].CC(CC[N+]1=C(/C=C/C2=C(NCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].NCCCC[C@H](CC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C85H92F3N9O15S2.C74H81F3N10O14S2.C56H63N3O8S3.C28H31F3N8O8.5O3S/c1-51(113(107,108)109)43-45-95-69-39-30-55-15-10-12-21-65(55)73(69)83(3,4)71(95)41-32-57-18-14-19-58(33-42-72-84(5,6)74-66-22-13-11-16-56(66)31-40-70(74)96(72)46-44-52(2)114(110,111)112)67(57)47-54-25-23-53(24-26-54)27-36-63(98)20-9-7-8-17-60(79(102)103)48-64(99)37-38-68(80(104)105)92-77(100)59-28-34-62(35-29-59)97(81(106)85(86,87)88)50-61-49-90-76-75(91-61)78(101)94-82(89)93-76;1-43(102(96,97)98)35-38-85-57-31-23-45-14-7-9-19-54(45)61(57)72(3,4)59(85)33-25-47-17-13-18-48(26-34-60-73(5,6)62-55-20-10-8-15-46(55)24-32-58(62)86(60)39-36-44(2)103(99,100)101)63(47)79-37-12-11-16-50(68(91)92)40-53(88)29-30-56(69(93)94)82-66(89)49-21-27-52(28-22-49)87(70(95)74(75,76)77)42-51-41-80-65-64(81-51)67(90)84-71(78)83-65;1-36(2)31-33-58-48-27-19-42-35-44(70(64,65)66)24-25-46(42)53(48)56(6,7)49(58)28-20-40-12-10-13-41(54(40)67-43-22-15-38(16-23-43)17-30-51(60)57-68)21-29-50-55(4,5)52-45-14-9-8-11-39(45)18-26-47(52)59(50)34-32-37(3)69(61,62)63;29-28(30,31)26(47)39(13-16-12-34-21-20(35-16)23(42)38-27(33)37-21)17-6-4-14(5-7-17)22(41)36-19(25(45)46)9-8-18(40)11-15(24(43)44)3-1-2-10-32;5*1-4(2)3/h10-13,15-16,21-26,28-35,39-42,49,51-52,60,68H,7-9,14,17-20,27,36-38,43-48,50H2,1-6H3,(H7-,89,90,92,93,94,100,101,102,103,104,105,107,108,109,110,111,112);7-10,14-15,19-28,31-34,41,43-44,50,56H,11-13,16-18,29-30,35-40,42H2,1-6H3,(H8,78,80,82,83,84,89,90,91,92,93,94,96,97,98,99,100,101);8-9,11,14-16,18-29,35-37H,10,12-13,17,30-34H2,1-7H3,(H3-,57,60,61,62,63,64,65,66,68);4-7,12,15,19H,1-3,8-11,13,32H2,(H,36,41)(H,43,44)(H,45,46)(H3,33,34,37,38,42);;;;;/p+1/b;47-25+,59-33+;;;;;;;/t51?,52?,60-,68+;43?,44?,50?,56-;;15-,19+;;;;;/m10.1...../s1
InChIKeyVLEDUVBUXDJTDR-GLRHVEDDSA-O
XLogP32.50
TPSA1416.02 Ų
H-Bond Donors23
H-Bond Acceptors68
Rotatable Bonds95
Heavy Atoms354
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005124.75
LogP ≤ 532.50
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1068

Analyze (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) with MolForge

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Related Compounds

(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
CID 158638968
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
CID 159062353
(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid
CID 161329088
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 140653330
2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid
CID 137153971
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)
CID 161237438
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
CID 171904553
octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)
CID 161149711
4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 159891619
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 136644734
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)
CID 163771432
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid
CID 159274349

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
The IUPAC name of (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) (CID 161329087) is (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide).
What is the SMILES notation for (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
The canonical SMILES for (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) is CC(C)CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)NS)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.CC(CC[N+]1=C(/C=C/C2=C(Cc3ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)C(F)(F)F)cc4)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].CC(CC[N+]1=C(/C=C/C2=C(NCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].NCCCC[C@H](CC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
The InChIKey is VLEDUVBUXDJTDR-GLRHVEDDSA-O. The full InChI is InChI=1S/C85H92F3N9O15S2.C74H81F3N10O14S2.C56H63N3O8S3.C28H31F3N8O8.5O3S/c1-51(113(107,108)109)43-45-95-69-39-30-55-15-10-12-21-65(55)73(69)83(3,4)71(95)41-32-57-18-14-19-58(33-42-72-84(5,6)74-66-22-13-11-16-56(66)31-40-70(74)96(72)46-44-52(2)114(110,111)112)67(57)47-54-25-23-53(24-26-54)27-36-63(98)20-9-7-8-17-60(79(102)103)48-64(99)37-38-68(80(104)105)92-77(100)59-28-34-62(35-29-59)97(81(106)85(86,87)88)50-61-49-90-76-75(91-61)78(101)94-82(89)93-76;1-43(102(96,97)98)35-38-85-57-31-23-45-14-7-9-19-54(45)61(57)72(3,4)59(85)33-25-47-17-13-18-48(26-34-60-73(5,6)62-55-20-10-8-15-46(55)24-32-58(62)86(60)39-36-44(2)103(99,100)101)63(47)79-37-12-11-16-50(68(91)92)40-53(88)29-30-56(69(93)94)82-66(89)49-21-27-52(28-22-49)87(70(95)74(75,76)77)42-51-41-80-65-64(81-51)67(90)84-71(78)83-65;1-36(2)31-33-58-48-27-19-42-35-44(70(64,65)66)24-25-46(42)53(48)56(6,7)49(58)28-20-40-12-10-13-41(54(40)67-43-22-15-38(16-23-43)17-30-51(60)57-68)21-29-50-55(4,5)52-45-14-9-8-11-39(45)18-26-47(52)59(50)34-32-37(3)69(61,62)63;29-28(30,31)26(47)39(13-16-12-34-21-20(35-16)23(42)38-27(33)37-21)17-6-4-14(5-7-17)22(41)36-19(25(45)46)9-8-18(40)11-15(24(43)44)3-1-2-10-32;5*1-4(2)3/h10-13,15-16,21-26,28-35,39-42,49,51-52,60,68H,7-9,14,17-20,27,36-38,43-48,50H2,1-6H3,(H7-,89,90,92,93,94,100,101,102,103,104,105,107,108,109,110,111,112);7-10,14-15,19-28,31-34,41,43-44,50,56H,11-13,16-18,29-30,35-40,42H2,1-6H3,(H8,78,80,82,83,84,89,90,91,92,93,94,96,97,98,99,100,101);8-9,11,14-16,18-29,35-37H,10,12-13,17,30-34H2,1-7H3,(H3-,57,60,61,62,63,64,65,66,68);4-7,12,15,19H,1-3,8-11,13,32H2,(H,36,41)(H,43,44)(H,45,46)(H3,33,34,37,38,42);;;;;/p+1/b;47-25+,59-33+;;;;;;;/t51?,52?,60-,68+;43?,44?,50?,56-;;15-,19+;;;;;/m10.1...../s1.
What are the key properties of (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) has a molecular weight of 5124.75 g/mol, XLogP of 32.50, 95 rotatable bonds, 23 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) is sourced from PubChem (CID 161329087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).