(3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)

C129H205N9O66S4Y2-6 — CID 161138735

IUPAC(3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)
SMILESC.CC.CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)[O-])cc2S(=O)(=O)O.CNC1[C@H](O)C(COC[C@@H]2OC(C(=O)[O-])[C@@H](OC)C(O)C2O)C(CO)O[C@@H]1CO[C@H]1C(C(=O)[O-])O[C@@H](COC[C@@H]2C(C)O[C@H](COC)C([NH-])[C@@H]2O)C(C)[C@@H]1O.COC[C@H]1OC(C)[C@@H](COC[C@@H]2OC(C(=O)[O-])[C@H](OC[C@H]3OC(CO)C(COC[C@@H]4OC(C(=O)[O-])[C@@H](OC)[C@@H](O)C4O)[C@@H](O)C3NC(C)=O)[C@@H](O)C2C)[C@@H](O)C1[NH-].CO[C@@H]1OC(COCCO)[C@@H](O[C@@H]2OC(COCCO)[C@@H](C)[C@H](O)C2N)[C@H](O)C1NC(C)=O.[Y].[Y]
InChIInChI=1S/C37H43N3O16S4.C35H59N2O20.C34H59N2O19.C20H38N2O11.C2H6.CH4.2Y/c1-6-38-25-19-23(57(44,45)46)21-27(59(50,51)52)34(25)36(2,3)29(38)13-9-7-10-14-30-37(4,5)35-26(20-24(58(47,48)49)22-28(35)60(53,54)55)39(30)18-12-8-11-15-33(43)56-40-31(41)16-17-32(40)42;1-13-19(10-51-7-16-14(2)54-20(9-49-4)23(36)26(16)41)56-33(35(47)48)31(25(13)40)53-12-21-24(37-15(3)39)27(42)17(18(6-38)55-21)8-52-11-22-28(43)29(44)30(50-5)32(57-22)34(45)46;1-13-18(10-49-7-15-14(2)52-19(9-47-4)22(35)25(15)39)54-32(34(45)46)30(24(13)38)51-12-20-23(36-3)26(40)16(17(6-37)53-20)8-50-11-21-27(41)28(42)29(48-5)31(55-21)33(43)44;1-10-12(8-29-6-4-23)31-19(14(21)16(10)26)33-18-13(9-30-7-5-24)32-20(28-3)15(17(18)27)22-11(2)25;1-2;;;/h7,9-10,13-14,19-22H,6,8,11-12,15-18H2,1-5H3,(H3-,44,45,46,47,48,49,50,51,52,53,54,55);13-14,16-33,36,38,40-44H,6-12H2,1-5H3,(H,37,39)(H,45,46)(H,47,48);13-32,35-42H,6-12H2,1-5H3,(H,43,44)(H,45,46);10,12-20,23-24,26-27H,4-9,21H2,1-3H3,(H,22,25);1-2H3;1H4;;/q;2*-1;;;;;/p-4/t;13?,14?,16-,17?,18?,19+,20-,21-,22+,23?,24?,25+,26-,27-,28?,29+,30+,31-,32?,33?;13?,14?,15-,16?,17?,18+,19-,20-,21+,22?,23?,24+,25-,26-,27?,28?,29+,30-,31?,32?;10-,12?,13?,14?,15?,16+,17-,18-,19+,20-;;;;/m.111..../s1
InChIKeyUXQALTBQNKBJQJ-MWCBLNIBSA-J
MW3244.14 g/mol
LogP-11.40
Rot. Bonds63

About (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)

(3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium) (PubChem CID 161138735) has the molecular formula C129H205N9O66S4Y2-6 and a molecular weight of 3244.14 g/mol. Its IUPAC name is (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium).

Molecular Properties

Compound Name(3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)
PubChem CID161138735
Molecular FormulaC129H205N9O66S4Y2-6
Molecular Weight3244.14 g/mol
Exact Mass3242.00
IUPAC Name(3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)
SMILESC.CC.CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)[O-])cc2S(=O)(=O)O.CNC1[C@H](O)C(COC[C@@H]2OC(C(=O)[O-])[C@@H](OC)C(O)C2O)C(CO)O[C@@H]1CO[C@H]1C(C(=O)[O-])O[C@@H](COC[C@@H]2C(C)O[C@H](COC)C([NH-])[C@@H]2O)C(C)[C@@H]1O.COC[C@H]1OC(C)[C@@H](COC[C@@H]2OC(C(=O)[O-])[C@H](OC[C@H]3OC(CO)C(COC[C@@H]4OC(C(=O)[O-])[C@@H](OC)[C@@H](O)C4O)[C@@H](O)C3NC(C)=O)[C@@H](O)C2C)[C@@H](O)C1[NH-].CO[C@@H]1OC(COCCO)[C@@H](O[C@@H]2OC(COCCO)[C@@H](C)[C@H](O)C2N)[C@H](O)C1NC(C)=O.[Y].[Y]
InChIInChI=1S/C37H43N3O16S4.C35H59N2O20.C34H59N2O19.C20H38N2O11.C2H6.CH4.2Y/c1-6-38-25-19-23(57(44,45)46)21-27(59(50,51)52)34(25)36(2,3)29(38)13-9-7-10-14-30-37(4,5)35-26(20-24(58(47,48)49)22-28(35)60(53,54)55)39(30)18-12-8-11-15-33(43)56-40-31(41)16-17-32(40)42;1-13-19(10-51-7-16-14(2)54-20(9-49-4)23(36)26(16)41)56-33(35(47)48)31(25(13)40)53-12-21-24(37-15(3)39)27(42)17(18(6-38)55-21)8-52-11-22-28(43)29(44)30(50-5)32(57-22)34(45)46;1-13-18(10-49-7-15-14(2)52-19(9-47-4)22(35)25(15)39)54-32(34(45)46)30(24(13)38)51-12-20-23(36-3)26(40)16(17(6-37)53-20)8-50-11-21-27(41)28(42)29(48-5)31(55-21)33(43)44;1-10-12(8-29-6-4-23)31-19(14(21)16(10)26)33-18-13(9-30-7-5-24)32-20(28-3)15(17(18)27)22-11(2)25;1-2;;;/h7,9-10,13-14,19-22H,6,8,11-12,15-18H2,1-5H3,(H3-,44,45,46,47,48,49,50,51,52,53,54,55);13-14,16-33,36,38,40-44H,6-12H2,1-5H3,(H,37,39)(H,45,46)(H,47,48);13-32,35-42H,6-12H2,1-5H3,(H,43,44)(H,45,46);10,12-20,23-24,26-27H,4-9,21H2,1-3H3,(H,22,25);1-2H3;1H4;;/q;2*-1;;;;;/p-4/t;13?,14?,16-,17?,18?,19+,20-,21-,22+,23?,24?,25+,26-,27-,28?,29+,30+,31-,32?,33?;13?,14?,15-,16?,17?,18+,19-,20-,21+,22?,23?,24+,25-,26-,27?,28?,29+,30-,31?,32?;10-,12?,13?,14?,15?,16+,17-,18-,19+,20-;;;;/m.111..../s1
InChIKeyUXQALTBQNKBJQJ-MWCBLNIBSA-J
XLogP-11.40
TPSA1139.81 Ų
H-Bond Donors23
H-Bond Acceptors66
Rotatable Bonds63
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003244.14
LogP ≤ 5-11.40
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1066

Analyze (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium) with MolForge

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Launch Full Analysis

Related Compounds

tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
CID 158796988
2-[7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 160842093
(2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 163511360
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 135797802
(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 170900512
(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
CID 90396122
2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid
CID 89308952
2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
CID 160975316
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150
3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 164577148
N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate
CID 162217748
2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid
CID 58769352

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)?
The IUPAC name of (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium) (CID 161138735) is (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium).
What is the SMILES notation for (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)?
The canonical SMILES for (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium) is C.CC.CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)[O-])cc2S(=O)(=O)O.CNC1[C@H](O)C(COC[C@@H]2OC(C(=O)[O-])[C@@H](OC)C(O)C2O)C(CO)O[C@@H]1CO[C@H]1C(C(=O)[O-])O[C@@H](COC[C@@H]2C(C)O[C@H](COC)C([NH-])[C@@H]2O)C(C)[C@@H]1O.COC[C@H]1OC(C)[C@@H](COC[C@@H]2OC(C(=O)[O-])[C@H](OC[C@H]3OC(CO)C(COC[C@@H]4OC(C(=O)[O-])[C@@H](OC)[C@@H](O)C4O)[C@@H](O)C3NC(C)=O)[C@@H](O)C2C)[C@@H](O)C1[NH-].CO[C@@H]1OC(COCCO)[C@@H](O[C@@H]2OC(COCCO)[C@@H](C)[C@H](O)C2N)[C@H](O)C1NC(C)=O.[Y].[Y].
What is the InChIKey of (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)?
The InChIKey is UXQALTBQNKBJQJ-MWCBLNIBSA-J. The full InChI is InChI=1S/C37H43N3O16S4.C35H59N2O20.C34H59N2O19.C20H38N2O11.C2H6.CH4.2Y/c1-6-38-25-19-23(57(44,45)46)21-27(59(50,51)52)34(25)36(2,3)29(38)13-9-7-10-14-30-37(4,5)35-26(20-24(58(47,48)49)22-28(35)60(53,54)55)39(30)18-12-8-11-15-33(43)56-40-31(41)16-17-32(40)42;1-13-19(10-51-7-16-14(2)54-20(9-49-4)23(36)26(16)41)56-33(35(47)48)31(25(13)40)53-12-21-24(37-15(3)39)27(42)17(18(6-38)55-21)8-52-11-22-28(43)29(44)30(50-5)32(57-22)34(45)46;1-13-18(10-49-7-15-14(2)52-19(9-47-4)22(35)25(15)39)54-32(34(45)46)30(24(13)38)51-12-20-23(36-3)26(40)16(17(6-37)53-20)8-50-11-21-27(41)28(42)29(48-5)31(55-21)33(43)44;1-10-12(8-29-6-4-23)31-19(14(21)16(10)26)33-18-13(9-30-7-5-24)32-20(28-3)15(17(18)27)22-11(2)25;1-2;;;/h7,9-10,13-14,19-22H,6,8,11-12,15-18H2,1-5H3,(H3-,44,45,46,47,48,49,50,51,52,53,54,55);13-14,16-33,36,38,40-44H,6-12H2,1-5H3,(H,37,39)(H,45,46)(H,47,48);13-32,35-42H,6-12H2,1-5H3,(H,43,44)(H,45,46);10,12-20,23-24,26-27H,4-9,21H2,1-3H3,(H,22,25);1-2H3;1H4;;/q;2*-1;;;;;/p-4/t;13?,14?,16-,17?,18?,19+,20-,21-,22+,23?,24?,25+,26-,27-,28?,29+,30+,31-,32?,33?;13?,14?,15-,16?,17?,18+,19-,20-,21+,22?,23?,24+,25-,26-,27?,28?,29+,30-,31?,32?;10-,12?,13?,14?,15?,16+,17-,18-,19+,20-;;;;/m.111..../s1.
What are the key properties of (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium)?
(3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium) has a molecular weight of 3244.14 g/mol, XLogP of -11.40, 63 rotatable bonds, 23 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-3-[[(2S,4R,5S)-3-acetamido-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-4-hydroxy-5-methyloxane-2-carboxylate;N-[(2R,4R,5S)-5-[(2S,4S,5S)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;(3R,4S,6R)-6-[[(3S,4R,6S)-5-azanidyl-4-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-5-[[(2S,4S,5S)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]methoxy]-4-hydroxy-5-methyloxane-2-carboxylate;(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-4,6-disulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-4-sulfoindole-6-sulfonate;ethane;methane;bis(yttrium) is sourced from PubChem (CID 161138735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).