[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate

C31H53N4O23S- — CID 153279379

About [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate

[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate (PubChem CID 153279379) has the molecular formula C31H53N4O23S- and a molecular weight of 881.84 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
• PubChem CID: 153279379
• Molecular Formula: C31H53N4O23S-
• Molecular Weight: 881.84 g/mol
• Exact Mass: 881.28
• IUPAC Name: [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
• SMILES: CN[C@H]1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4COS(=O)(=O)[O-])O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H54N4O23S/c1-9(39)33-16-22(44)27(15(52-28(16)47)8-51-59(48,49)50)58-31-19(35-11(3)41)24(46)26(14(7-38)55-31)57-30-18(34-10(2)40)23(45)25(13(6-37)54-30)56-29-17(32-4)21(43)20(42)12(5-36)53-29/h12-32,36-38,42-47H,5-8H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,48,49,50)/p-1/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23?,24-,25-,26-,27-,28-,29+,30+,31+/m1/s1
• InChIKey: CRYJVJVMUSUAHT-ORFDGNTJSA-M
• XLogP: -9.61
• TPSA: 412.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.84
LogP ≤ 5	-9.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

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 [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The IUPAC name of [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate (CID 153279379) is [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The canonical SMILES for [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate is CN[C@H]1[C@H](O[C@H]2C(O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4C(O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4COS(=O)(=O)[O-])O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

The InChIKey is CRYJVJVMUSUAHT-ORFDGNTJSA-M. The full InChI is InChI=1S/C31H54N4O23S/c1-9(39)33-16-22(44)27(15(52-28(16)47)8-51-59(48,49)50)58-31-19(35-11(3)41)24(46)26(14(7-38)55-31)57-30-18(34-10(2)40)23(45)25(13(6-37)54-30)56-29-17(32-4)21(43)20(42)12(5-36)53-29/h12-32,36-38,42-47H,5-8H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,48,49,50)/p-1/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 [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate?

[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate has a molecular weight of 881.84 g/mol, XLogP of -9.61, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 153279379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).