sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide

C58H89I3N4NaO42- — CID 158924106

About sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide

sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide (PubChem CID 158924106) has the molecular formula C58H89I3N4NaO42- and a molecular weight of 1918.04 g/mol. Its IUPAC name is sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide.

Molecular Properties

• Compound Name: sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide
• PubChem CID: 158924106
• Molecular Formula: C58H89I3N4NaO42-
• Molecular Weight: 1918.04 g/mol
• Exact Mass: 1917.20
• IUPAC Name: sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide
• SMILES: CC(=O)OC[C@H]1OC2C(OC(C)=O)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCOC(=O)CN.CCOC(=O)CNC(=O)C(OC(C)=O)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O.I[I-]I.NC(=O)CNC(=O)C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C([O-])C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Na+]
• InChI: InChI=1S/C20H29NO13.C16H20O11.C10H18N2O8.C8H14O8.C4H9NO2.I3.Na/c1-6-29-14(26)7-21-20(28)19(33-12(5)25)18-15(27)17(32-11(4)24)16(31-10(3)23)13(34-18)8-30-9(2)22;1-6(17)22-5-10-11(23-7(2)18)12(24-8(3)19)13-14(26-10)15(16(21)27-13)25-9(4)20;11-4(14)1-12-10(19)8(18)9-7(17)6(16)5(15)3(2-13)20-9;9-1-2-3(10)4(11)5(12)7(16-2)6(13)8(14)15;1-2-7-4(6)3-5;1-3-2;/h13,15-19,27H,6-8H2,1-5H3,(H,21,28);10-15H,5H2,1-4H3;3,5-9,13,15-18H,1-2H2,(H2,11,14)(H,12,19);2-7,9-13H,1H2,(H,14,15);2-3,5H2,1H3;;/q;;;;;-1;+1/p-1/t13-,15-,16-,17-,18?,19?;10-,11-,12+,13-,14?,15?;3-,5-,6+,7-,8?,9?;2-,3-,4+,5-,6?,7?;;;/m1111.../s1
• InChIKey: QWZRFYVLWRGVKX-JGBMXTIPSA-M
• XLogP: -17.79
• TPSA: 716.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.04
LogP ≤ 5	-17.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide?

The IUPAC name of sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide (CID 158924106) is sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide.

What is the SMILES notation for sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide?

The canonical SMILES for sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide is CC(=O)OC[C@H]1OC2C(OC(C)=O)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCOC(=O)CN.CCOC(=O)CNC(=O)C(OC(C)=O)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O.I[I-]I.NC(=O)CNC(=O)C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C([O-])C(O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Na+].

What is the InChIKey of sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide?

The InChIKey is QWZRFYVLWRGVKX-JGBMXTIPSA-M. The full InChI is InChI=1S/C20H29NO13.C16H20O11.C10H18N2O8.C8H14O8.C4H9NO2.I3.Na/c1-6-29-14(26)7-21-20(28)19(33-12(5)25)18-15(27)17(32-11(4)24)16(31-10(3)23)13(34-18)8-30-9(2)22;1-6(17)22-5-10-11(23-7(2)18)12(24-8(3)19)13-14(26-10)15(16(21)27-13)25-9(4)20;11-4(14)1-12-10(19)8(18)9-7(17)6(16)5(15)3(2-13)20-9;9-1-2-3(10)4(11)5(12)7(16-2)6(13)8(14)15;1-2-7-4(6)3-5;1-3-2;/h13,15-19,27H,6-8H2,1-5H3,(H,21,28);10-15H,5H2,1-4H3;3,5-9,13,15-18H,1-2H2,(H2,11,14)(H,12,19);2-7,9-13H,1H2,(H,14,15);2-3,5H2,1H3;;/q;;;;;-1;+1/p-1/t13-,15-,16-,17-,18?,19?;10-,11-,12+,13-,14?,15?;3-,5-,6+,7-,8?,9?;2-,3-,4+,5-,6?,7?;;;/m1111.../s1.

What are the key properties of sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide?

sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide has a molecular weight of 1918.04 g/mol, XLogP of -17.79, 25 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-(2-amino-2-oxoethyl)-2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;[(5R,6R,7S,7aS)-3,6,7-triacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]amino]acetate;ethyl 2-aminoacetate;2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate;triiodide is sourced from PubChem (CID 158924106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).