[9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)

C199H248F9N18O47S11+ — CID 158015806

IUPAC[9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)
SMILESCCC[N+]1=C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)CCCCCC(=O)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c2c(F)c(F)c(S(N)(=O)=O)c(F)c2NC2CCCCCCC2)Cc2ccc(O)cc2)C(C)(C)c2cc(C)ccc21.CCN(CC)c1ccc2c(-c3ccc(NC(=S)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)Cc4ccc(O)cc4)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.Cc1ccc2c(-c3ccc(NC(=S)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)Cc4ccc(O)cc4)cc3C(=O)O)c3ccc(=O)cc-3oc2c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C74H99F3N6O14S3.C66H82F3N7O13S3.C59H66F3N5O14S3.2O3S/c1-6-41-82-62-35-30-52(2)49-60(62)73(3,4)63(82)28-15-10-16-29-64-74(5,59-26-17-18-27-61(59)83(64)42-21-47-99(91,92)93)38-19-11-14-24-56(84)25-20-39-80-72(88)54(50-53-31-33-57(85)34-32-53)51-58(86)36-43-96-45-46-97-44-40-79-65(87)37-48-98(89,90)71-67(76)66(75)70(100(78,94)95)68(77)69(71)81-55-22-12-8-7-9-13-23-55;1-5-75(6-2)46-21-26-51-54(40-46)89-55-41-47(76(7-3)8-4)22-27-52(55)58(51)50-25-20-45(39-53(50)66(81)82)73-57(90)17-14-30-72-65(80)43(37-42-18-23-48(77)24-19-42)38-49(78)28-32-87-34-35-88-33-31-71-56(79)29-36-91(83,84)64-60(68)59(67)63(92(70,85)86)61(69)62(64)74-44-15-12-10-9-11-13-16-44;1-35-11-18-44-47(30-35)81-48-34-41(69)17-20-45(48)51(44)43-19-14-39(33-46(43)59(73)74)66-50(82)10-7-23-65-58(72)37(31-36-12-15-40(68)16-13-36)32-42(70)21-25-79-27-28-80-26-24-64-49(71)22-29-83(75,76)57-53(61)52(60)56(84(63,77)78)54(62)55(57)67-38-8-5-3-2-4-6-9-38;2*1-4(2)3/h10,15-18,26-35,49,54-55,81H,6-9,11-14,19-25,36-48,50-51H2,1-5H3,(H5-,78,79,80,85,87,88,91,92,93,94,95);18-27,39-41,43-44,74H,5-17,28-38H2,1-4H3,(H6,70,71,72,77,79,80,81,82,85,86);11-20,30,33-34,37-38,67-68H,2-10,21-29,31-32H2,1H3,(H,64,71)(H,65,72)(H,66,82)(H,73,74)(H2,63,77,78);;/p+1/t54-,74?;43-;37-;;/m111../s1
InChIKeyHAFARHAQXATIJI-BPNPZAGASA-O
MW4167.97 g/mol
LogP27.85
Rot. Bonds101

About [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)

[9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide) (PubChem CID 158015806) has the molecular formula C199H248F9N18O47S11+ and a molecular weight of 4167.97 g/mol. Its IUPAC name is [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide).

Molecular Properties

Compound Name[9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)
PubChem CID158015806
Molecular FormulaC199H248F9N18O47S11+
Molecular Weight4167.97 g/mol
Exact Mass4164.43
IUPAC Name[9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)
SMILESCCC[N+]1=C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)CCCCCC(=O)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c2c(F)c(F)c(S(N)(=O)=O)c(F)c2NC2CCCCCCC2)Cc2ccc(O)cc2)C(C)(C)c2cc(C)ccc21.CCN(CC)c1ccc2c(-c3ccc(NC(=S)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)Cc4ccc(O)cc4)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.Cc1ccc2c(-c3ccc(NC(=S)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)Cc4ccc(O)cc4)cc3C(=O)O)c3ccc(=O)cc-3oc2c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C74H99F3N6O14S3.C66H82F3N7O13S3.C59H66F3N5O14S3.2O3S/c1-6-41-82-62-35-30-52(2)49-60(62)73(3,4)63(82)28-15-10-16-29-64-74(5,59-26-17-18-27-61(59)83(64)42-21-47-99(91,92)93)38-19-11-14-24-56(84)25-20-39-80-72(88)54(50-53-31-33-57(85)34-32-53)51-58(86)36-43-96-45-46-97-44-40-79-65(87)37-48-98(89,90)71-67(76)66(75)70(100(78,94)95)68(77)69(71)81-55-22-12-8-7-9-13-23-55;1-5-75(6-2)46-21-26-51-54(40-46)89-55-41-47(76(7-3)8-4)22-27-52(55)58(51)50-25-20-45(39-53(50)66(81)82)73-57(90)17-14-30-72-65(80)43(37-42-18-23-48(77)24-19-42)38-49(78)28-32-87-34-35-88-33-31-71-56(79)29-36-91(83,84)64-60(68)59(67)63(92(70,85)86)61(69)62(64)74-44-15-12-10-9-11-13-16-44;1-35-11-18-44-47(30-35)81-48-34-41(69)17-20-45(48)51(44)43-19-14-39(33-46(43)59(73)74)66-50(82)10-7-23-65-58(72)37(31-36-12-15-40(68)16-13-36)32-42(70)21-25-79-27-28-80-26-24-64-49(71)22-29-83(75,76)57-53(61)52(60)56(84(63,77)78)54(62)55(57)67-38-8-5-3-2-4-6-9-38;2*1-4(2)3/h10,15-18,26-35,49,54-55,81H,6-9,11-14,19-25,36-48,50-51H2,1-5H3,(H5-,78,79,80,85,87,88,91,92,93,94,95);18-27,39-41,43-44,74H,5-17,28-38H2,1-4H3,(H6,70,71,72,77,79,80,81,82,85,86);11-20,30,33-34,37-38,67-68H,2-10,21-29,31-32H2,1H3,(H,64,71)(H,65,72)(H,66,82)(H,73,74)(H2,63,77,78);;/p+1/t54-,74?;43-;37-;;/m111../s1
InChIKeyHAFARHAQXATIJI-BPNPZAGASA-O
XLogP27.85
TPSA992.07 Ų
H-Bond Donors19
H-Bond Acceptors52
Rotatable Bonds101
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004167.97
LogP ≤ 527.85
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1052

Analyze [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide) with MolForge

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Related Compounds

(2R)-6-[2-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid
CID 161370414
(2R)-6-[2-[3-[2-(benzhydrylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]-2-[[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxohexanoic acid
CID 158368698
3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl 2,2-dimethylbutanoate;[9-(2-butylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;[9-(2-butylphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium;carbanide;bis(carbon dioxide);bis(2-(methanesulfonamido)ethyl 2,2-dimethylbutanoate)
CID 158884342
4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 174139732
(2S)-2-[3-[2-[7-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonyl-4-oxoheptoxy]ethoxy]propanoylamino]-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 158377104
3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate
CID 59523363
6-[2-[5-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-6-oxohexyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfoindol-3-yl]hexanoic acid
CID 161100445
2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate
CID 159181260
2-[[2-(4-aminosulfanylanilino)-2-oxoethyl]-[2-[[5-[2-[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethoxy]ethoxy]-2-oxopentyl]-[2-oxo-3-(4-sulfanylphenyl)propyl]amino]ethyl]amino]acetic acid;azane;5-[5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;carbon dioxide;3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinatoamino)phenyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-2,5-dioxopyrrolidine;tetrahydrate
CID 157316985
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 155551187
5-acetyl-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid;5-acetyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;5-acetyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;N-[3-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propyl]acetamide;N-[3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl]acetamide;dibromide
CID 162053355
4-[(2E)-2-[(2E,4E)-5-[1-[6-[[6-amino-5-[[(2R)-2,6-bis[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]butane-1-sulfonate
CID 59309432

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)?
The IUPAC name of [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide) (CID 158015806) is [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide).
What is the SMILES notation for [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)?
The canonical SMILES for [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide) is CCC[N+]1=C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)CCCCCC(=O)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c2c(F)c(F)c(S(N)(=O)=O)c(F)c2NC2CCCCCCC2)Cc2ccc(O)cc2)C(C)(C)c2cc(C)ccc21.CCN(CC)c1ccc2c(-c3ccc(NC(=S)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)Cc4ccc(O)cc4)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.Cc1ccc2c(-c3ccc(NC(=S)CCCNC(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4NC4CCCCCCC4)Cc4ccc(O)cc4)cc3C(=O)O)c3ccc(=O)cc-3oc2c1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)?
The InChIKey is HAFARHAQXATIJI-BPNPZAGASA-O. The full InChI is InChI=1S/C74H99F3N6O14S3.C66H82F3N7O13S3.C59H66F3N5O14S3.2O3S/c1-6-41-82-62-35-30-52(2)49-60(62)73(3,4)63(82)28-15-10-16-29-64-74(5,59-26-17-18-27-61(59)83(64)42-21-47-99(91,92)93)38-19-11-14-24-56(84)25-20-39-80-72(88)54(50-53-31-33-57(85)34-32-53)51-58(86)36-43-96-45-46-97-44-40-79-65(87)37-48-98(89,90)71-67(76)66(75)70(100(78,94)95)68(77)69(71)81-55-22-12-8-7-9-13-23-55;1-5-75(6-2)46-21-26-51-54(40-46)89-55-41-47(76(7-3)8-4)22-27-52(55)58(51)50-25-20-45(39-53(50)66(81)82)73-57(90)17-14-30-72-65(80)43(37-42-18-23-48(77)24-19-42)38-49(78)28-32-87-34-35-88-33-31-71-56(79)29-36-91(83,84)64-60(68)59(67)63(92(70,85)86)61(69)62(64)74-44-15-12-10-9-11-13-16-44;1-35-11-18-44-47(30-35)81-48-34-41(69)17-20-45(48)51(44)43-19-14-39(33-46(43)59(73)74)66-50(82)10-7-23-65-58(72)37(31-36-12-15-40(68)16-13-36)32-42(70)21-25-79-27-28-80-26-24-64-49(71)22-29-83(75,76)57-53(61)52(60)56(84(63,77)78)54(62)55(57)67-38-8-5-3-2-4-6-9-38;2*1-4(2)3/h10,15-18,26-35,49,54-55,81H,6-9,11-14,19-25,36-48,50-51H2,1-5H3,(H5-,78,79,80,85,87,88,91,92,93,94,95);18-27,39-41,43-44,74H,5-17,28-38H2,1-4H3,(H6,70,71,72,77,79,80,81,82,85,86);11-20,30,33-34,37-38,67-68H,2-10,21-29,31-32H2,1H3,(H,64,71)(H,65,72)(H,66,82)(H,73,74)(H2,63,77,78);;/p+1/t54-,74?;43-;37-;;/m111../s1.
What are the key properties of [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide)?
[9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide) has a molecular weight of 4167.97 g/mol, XLogP of 27.85, 101 rotatable bonds, 19 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-[4-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]butanethioylamino]-2-(3-methyl-6-oxoxanthen-9-yl)benzoic acid;3-[3-[9-[[(2R)-6-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-6-oxononyl]-3-methyl-2-[5-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;bis(sulfur trioxide) is sourced from PubChem (CID 158015806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).