nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate

C130H206N10Na29O153S17+ — CID 160698709

IUPACnonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate
SMILESCC(=O)NC1C(O)OC(CO)C[C@H]1O.CC(=O)NC1C(O)OC(CO)C[C@H]1O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@H](O)C(O)CO1.O=C([O-])C1OC(O)C(OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S([O-])NC1C(O)OC(CO)C[C@H]1O.O=S([O-])NC1C(O)OC(COS(=O)(=O)[O-])C[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H21NO19S3.C12H21NO18S3.2C8H15NO5.C6H13NO9S2.4C6H11NO6S.C6H13NO6S.4C6H8O8S.5C6H8O5.29Na.10H2O/c14-4-1-3(2-28-34(22,23)24)29-12(5(4)13-33(19,20)21)31-7-6(15)8(32-35(25,26)27)11(18)30-9(7)10(16)17;14-5-1-4(2-28-33(21,22)23)29-12(7(5)13-32(18,19)20)30-9-8(15)6(31-34(24,25)26)3-27-10(9)11(16)17;2*1-4(11)9-7-6(12)2-5(3-10)14-8(7)13;8-4-1-3(2-15-18(12,13)14)16-6(9)5(4)7-17(10)11;4*8-4-1-3-2-12-6(13-3)5(4)7-14(9,10)11;8-2-3-1-4(9)5(6(10)13-3)7-14(11)12;4*7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;5*7-3-1-5(6(9)10)11-2-4(3)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-9,11-15,18H,1-2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27);4-10,12-15H,1-3H2,(H,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);2*5-8,10,12-13H,2-3H2,1H3,(H,9,11);3-9H,1-2H2,(H,10,11)(H,12,13,14);4*3-8H,1-2H2,(H,9,10,11);3-10H,1-2H2,(H,11,12);4*1,3,5,7H,2H2,(H,8,9)(H,10,11,12);5*1,3-4,7-8H,2H2,(H,9,10);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;10*1H2/q;;;;;;;;;;;;;;;;;;;29*+1;;;;;;;;;;/p-28/t3?,4-,5?,6-,7-,8?,9?,11?,12+;4?,5-,6?,7?,8+,9-,10?,12+;2*5?,6-,7?,8?;3?,4-,5?,6?;4*3?,4-,5?,6-;3?,4-,5?,6?;4*3-,5?;5*3-,4?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111111111111110......................................./s1
InChIKeyQAFKZGIPEQNOBE-PAECWFOQSA-A
MW5568.84 g/mol
LogP-153.90
Rot. Bonds57

About nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate

nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate (PubChem CID 160698709) has the molecular formula C130H206N10Na29O153S17+ and a molecular weight of 5568.84 g/mol. Its IUPAC name is nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate.

Molecular Properties

Compound Namenonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate
PubChem CID160698709
Molecular FormulaC130H206N10Na29O153S17+
Molecular Weight5568.84 g/mol
Exact Mass5565.09
IUPAC Namenonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate
SMILESCC(=O)NC1C(O)OC(CO)C[C@H]1O.CC(=O)NC1C(O)OC(CO)C[C@H]1O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@H](O)C(O)CO1.O=C([O-])C1OC(O)C(OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S([O-])NC1C(O)OC(CO)C[C@H]1O.O=S([O-])NC1C(O)OC(COS(=O)(=O)[O-])C[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H21NO19S3.C12H21NO18S3.2C8H15NO5.C6H13NO9S2.4C6H11NO6S.C6H13NO6S.4C6H8O8S.5C6H8O5.29Na.10H2O/c14-4-1-3(2-28-34(22,23)24)29-12(5(4)13-33(19,20)21)31-7-6(15)8(32-35(25,26)27)11(18)30-9(7)10(16)17;14-5-1-4(2-28-33(21,22)23)29-12(7(5)13-32(18,19)20)30-9-8(15)6(31-34(24,25)26)3-27-10(9)11(16)17;2*1-4(11)9-7-6(12)2-5(3-10)14-8(7)13;8-4-1-3(2-15-18(12,13)14)16-6(9)5(4)7-17(10)11;4*8-4-1-3-2-12-6(13-3)5(4)7-14(9,10)11;8-2-3-1-4(9)5(6(10)13-3)7-14(11)12;4*7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;5*7-3-1-5(6(9)10)11-2-4(3)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-9,11-15,18H,1-2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27);4-10,12-15H,1-3H2,(H,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);2*5-8,10,12-13H,2-3H2,1H3,(H,9,11);3-9H,1-2H2,(H,10,11)(H,12,13,14);4*3-8H,1-2H2,(H,9,10,11);3-10H,1-2H2,(H,11,12);4*1,3,5,7H,2H2,(H,8,9)(H,10,11,12);5*1,3-4,7-8H,2H2,(H,9,10);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;10*1H2/q;;;;;;;;;;;;;;;;;;;29*+1;;;;;;;;;;/p-28/t3?,4-,5?,6-,7-,8?,9?,11?,12+;4?,5-,6?,7?,8+,9-,10?,12+;2*5?,6-,7?,8?;3?,4-,5?,6?;4*3?,4-,5?,6-;3?,4-,5?,6?;4*3-,5?;5*3-,4?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111111111111110......................................./s1
InChIKeyQAFKZGIPEQNOBE-PAECWFOQSA-A
XLogP-153.90
TPSA2869.23 Ų
H-Bond Donors44
H-Bond Acceptors143
Rotatable Bonds57
Heavy Atoms339
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005568.84
LogP ≤ 5-153.90
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 10143

Analyze nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate 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

tridecasodium;(5-acetamido-4-hydroxy-6-methyloxan-2-yl)methyl sulfate;4,5-dihydroxy-3-methoxyoxane-2-carboxylate;[6-(4,5-dihydroxyoxan-3-yl)oxy-4-hydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-5-[4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate;diformate;tetrahydrate
CID 160790561
tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
CID 140513422
hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 11998280
(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671871
tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 52943458
(2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671869
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 139212265
octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 172642697
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylate
CID 102406011
(2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671868
N-[(3R,4R,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 14865842
N-[(2R,3S,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129406201

Frequently Asked Questions

What is the IUPAC name of nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate?
The IUPAC name of nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate (CID 160698709) is nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate.
What is the SMILES notation for nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate?
The canonical SMILES for nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate is CC(=O)NC1C(O)OC(CO)C[C@H]1O.CC(=O)NC1C(O)OC(CO)C[C@H]1O.O.O.O.O.O.O.O.O.O.O.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(O)CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1=C[C@H](O)C(O)CO1.O=C([O-])C1OC(O)C(OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S(=O)([O-])NC1[C@@H]2OCC(C[C@H]1O)O2.O=S([O-])NC1C(O)OC(CO)C[C@H]1O.O=S([O-])NC1C(O)OC(COS(=O)(=O)[O-])C[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate?
The InChIKey is QAFKZGIPEQNOBE-PAECWFOQSA-A. The full InChI is InChI=1S/C12H21NO19S3.C12H21NO18S3.2C8H15NO5.C6H13NO9S2.4C6H11NO6S.C6H13NO6S.4C6H8O8S.5C6H8O5.29Na.10H2O/c14-4-1-3(2-28-34(22,23)24)29-12(5(4)13-33(19,20)21)31-7-6(15)8(32-35(25,26)27)11(18)30-9(7)10(16)17;14-5-1-4(2-28-33(21,22)23)29-12(7(5)13-32(18,19)20)30-9-8(15)6(31-34(24,25)26)3-27-10(9)11(16)17;2*1-4(11)9-7-6(12)2-5(3-10)14-8(7)13;8-4-1-3(2-15-18(12,13)14)16-6(9)5(4)7-17(10)11;4*8-4-1-3-2-12-6(13-3)5(4)7-14(9,10)11;8-2-3-1-4(9)5(6(10)13-3)7-14(11)12;4*7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;5*7-3-1-5(6(9)10)11-2-4(3)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-9,11-15,18H,1-2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27);4-10,12-15H,1-3H2,(H,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);2*5-8,10,12-13H,2-3H2,1H3,(H,9,11);3-9H,1-2H2,(H,10,11)(H,12,13,14);4*3-8H,1-2H2,(H,9,10,11);3-10H,1-2H2,(H,11,12);4*1,3,5,7H,2H2,(H,8,9)(H,10,11,12);5*1,3-4,7-8H,2H2,(H,9,10);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;10*1H2/q;;;;;;;;;;;;;;;;;;;29*+1;;;;;;;;;;/p-28/t3?,4-,5?,6-,7-,8?,9?,11?,12+;4?,5-,6?,7?,8+,9-,10?,12+;2*5?,6-,7?,8?;3?,4-,5?,6?;4*3?,4-,5?,6-;3?,4-,5?,6?;4*3-,5?;5*3-,4?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111111111111110......................................./s1.
What are the key properties of nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate?
nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate has a molecular weight of 5568.84 g/mol, XLogP of -153.90, 57 rotatable bonds, 44 hydrogen bond donors, and 143 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosasodium;(4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate;tetrakis((4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate);bis(N-[(4R)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide);(4R)-2,4-dihydroxy-6-(hydroxymethyl)-3-(sulfinatoamino)oxane;(3R,4R)-4,6-dihydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;(4R)-2,4-dihydroxy-3-(sulfinatoamino)-6-(sulfonatooxymethyl)oxane;tetrakis(N-[(3R,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]sulfamate);(3R,4R)-4-hydroxy-3-[(2S,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate;tetrakis((4R)-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate);decahydrate is sourced from PubChem (CID 160698709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).