tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate

C31H35Na13O60S13 — CID 45103500

About tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate

tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate (PubChem CID 45103500) has the molecular formula C31H35Na13O60S13 and a molecular weight of 2083.30 g/mol. Its IUPAC name is tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
• PubChem CID: 45103500
• Molecular Formula: C31H35Na13O60S13
• Molecular Weight: 2083.30 g/mol
• Exact Mass: 2081.47
• IUPAC Name: tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
• SMILES: O=S(=O)([O-])OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H48O60S13.13Na/c32-92(33,34)72-7-12-16(83-96(44,45)46)20(81-31-27(91-104(68,69)70)23(88-101(59,60)61)19(86-99(53,54)55)15(79-31)10-75-95(41,42)43)25(89-102(62,63)64)29(77-12)80-21-17(84-97(47,48)49)13(8-73-93(35,36)37)78-30(26(21)90-103(65,66)67)82-24-22(87-100(56,57)58)18(85-98(50,51)52)14(9-74-94(38,39)40)76-28(24)71-6-11-4-2-1-3-5-11;;;;;;;;;;;;;/h1-5,12-31H,6-10H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;;;;;;;;;/q;13*+1/p-13/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-;;;;;;;;;;;;;/m1............./s1
• InChIKey: VIJJVWKHRFZAIQ-NCILEWRKSA-A
• XLogP: -53.17
• TPSA: 937.43 Ų
• H-Bond Acceptors: 60
• Rotatable Bonds: 39
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2083.30
LogP ≤ 5	-53.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	60

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 tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

The IUPAC name of tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate (CID 45103500) is tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

The canonical SMILES for tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate is O=S(=O)([O-])OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

The InChIKey is VIJJVWKHRFZAIQ-NCILEWRKSA-A. The full InChI is InChI=1S/C31H48O60S13.13Na/c32-92(33,34)72-7-12-16(83-96(44,45)46)20(81-31-27(91-104(68,69)70)23(88-101(59,60)61)19(86-99(53,54)55)15(79-31)10-75-95(41,42)43)25(89-102(62,63)64)29(77-12)80-21-17(84-97(47,48)49)13(8-73-93(35,36)37)78-30(26(21)90-103(65,66)67)82-24-22(87-100(56,57)58)18(85-98(50,51)52)14(9-74-94(38,39)40)76-28(24)71-6-11-4-2-1-3-5-11;;;;;;;;;;;;;/h1-5,12-31H,6-10H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;;;;;;;;;/q;13*+1/p-13/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-;;;;;;;;;;;;;/m1............./s1.

What are the key properties of tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate?

tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate has a molecular weight of 2083.30 g/mol, XLogP of -53.17, 39 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 45103500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).