tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

C24H29K13O59S13 — CID 11586295

About tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 11586295) has the molecular formula C24H29K13O59S13 and a molecular weight of 2186.58 g/mol. Its IUPAC name is tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

• Compound Name: tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
• PubChem CID: 11586295
• Molecular Formula: C24H29K13O59S13
• Molecular Weight: 2186.58 g/mol
• Exact Mass: 2183.09
• IUPAC Name: tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
• SMILES: O=S(=O)([O-])OC[C@H]1O[C@@H](OC[C@H]2O[C@H](CO[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C24H42O59S13.13K/c25-84(26,27)66-3-8-13(75-88(37,38)39)16(78-91(46,47)48)19(81-94(55,56)57)22(70-8)64-1-6-11(73-24-21(83-96(61,62)63)18(80-93(52,53)54)15(77-90(43,44)45)10(72-24)5-68-86(31,32)33)12(74-87(34,35)36)7(69-6)2-65-23-20(82-95(58,59)60)17(79-92(49,50)51)14(76-89(40,41)42)9(71-23)4-67-85(28,29)30;;;;;;;;;;;;;/h6-24H,1-5H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;;;;;;;;;/q;13*+1/p-13/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24+;;;;;;;;;;;;;/m1............./s1
• InChIKey: HEZSNJVQBWSUPT-FFJFJWKWSA-A
• XLogP: -54.72
• TPSA: 928.20 Ų
• H-Bond Acceptors: 59
• Rotatable Bonds: 37
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2186.58
LogP ≤ 5	-54.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?

The IUPAC name of tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 11586295) is tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

What is the SMILES notation for tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?

The canonical SMILES for tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=S(=O)([O-])OC[C@H]1O[C@@H](OC[C@H]2O[C@H](CO[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].

What is the InChIKey of tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?

The InChIKey is HEZSNJVQBWSUPT-FFJFJWKWSA-A. The full InChI is InChI=1S/C24H42O59S13.13K/c25-84(26,27)66-3-8-13(75-88(37,38)39)16(78-91(46,47)48)19(81-94(55,56)57)22(70-8)64-1-6-11(73-24-21(83-96(61,62)63)18(80-93(52,53)54)15(77-90(43,44)45)10(72-24)5-68-86(31,32)33)12(74-87(34,35)36)7(69-6)2-65-23-20(82-95(58,59)60)17(79-92(49,50)51)14(76-89(40,41)42)9(71-23)4-67-85(28,29)30;;;;;;;;;;;;;/h6-24H,1-5H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;;;;;;;;;/q;13*+1/p-13/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24+;;;;;;;;;;;;;/m1............./s1.

What are the key properties of tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?

tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 2186.58 g/mol, XLogP of -54.72, 37 rotatable bonds, 0 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 11586295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).