dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide

C18H28K12O52S12-6 — CID 58265415

About dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide

dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide (PubChem CID 58265415) has the molecular formula C18H28K12O52S12-6 and a molecular weight of 1930.35 g/mol. Its IUPAC name is dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide.

Molecular Properties

• Compound Name: dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide
• PubChem CID: 58265415
• Molecular Formula: C18H28K12O52S12-6
• Molecular Weight: 1930.35 g/mol
• Exact Mass: 1927.19
• IUPAC Name: dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide
• SMILES: O=S([O-])OC[C@H]1O[C@@H](OC[C@H](OS(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=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](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)[O-])[C@@H](OS(=O)[O-])[C@@H]1OS(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
• InChI: InChI=1S/C18H34O46S12.12K.6H2O/c19-65(20)50-2-5-10(57-68(25)26)13(58-69(27)28)15(59-70(29)30)17(53-5)49-1-7(56-67(23)24)9(12(62-74(40,41)42)8(60-72(34,35)36)4-52-71(31,32)33)55-18-16(64-76(46,47)48)14(63-75(43,44)45)11(61-73(37,38)39)6(54-18)3-51-66(21)22;;;;;;;;;;;;;;;;;;/h5-18H,1-4H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,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);;;;;;;;;;;;;6*1H2/q;12*+1;;;;;;/p-18/t5-,6-,7+,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18+;;;;;;;;;;;;;;;;;;/m1................../s1
• InChIKey: HIHLXDBSNPEMKO-GGAMTOALSA-A
• XLogP: -49.13
• TPSA: 911.66 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1930.35
LogP ≤ 5	-49.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide?

The IUPAC name of dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide (CID 58265415) is dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide.

What is the SMILES notation for dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide?

The canonical SMILES for dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide is O=S([O-])OC[C@H]1O[C@@H](OC[C@H](OS(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=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](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)[O-])[C@@H](OS(=O)[O-])[C@@H]1OS(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].

What is the InChIKey of dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide?

The InChIKey is HIHLXDBSNPEMKO-GGAMTOALSA-A. The full InChI is InChI=1S/C18H34O46S12.12K.6H2O/c19-65(20)50-2-5-10(57-68(25)26)13(58-69(27)28)15(59-70(29)30)17(53-5)49-1-7(56-67(23)24)9(12(62-74(40,41)42)8(60-72(34,35)36)4-52-71(31,32)33)55-18-16(64-76(46,47)48)14(63-75(43,44)45)11(61-73(37,38)39)6(54-18)3-51-66(21)22;;;;;;;;;;;;;;;;;;/h5-18H,1-4H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,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);;;;;;;;;;;;;6*1H2/q;12*+1;;;;;;/p-18/t5-,6-,7+,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18+;;;;;;;;;;;;;;;;;;/m1................../s1.

What are the key properties of dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide?

dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide has a molecular weight of 1930.35 g/mol, XLogP of -49.13, 35 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide is sourced from PubChem (CID 58265415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).