[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

C21H37NO18S — CID 156616727

About [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 156616727) has the molecular formula C21H37NO18S and a molecular weight of 623.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 156616727
• Molecular Formula: C21H37NO18S
• Molecular Weight: 623.58 g/mol
• Exact Mass: 623.17
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)C3O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C21H37NO18S/c1-6-11(25)13(27)14(28)20(36-6)40-17-10(22-7(2)24)19(30)37-9(5-35-41(31,32)33)16(17)39-21-15(29)18(34-3)12(26)8(4-23)38-21/h6,8-21,23,25-30H,4-5H2,1-3H3,(H,22,24)(H,31,32,33)/t6-,8+,9+,10+,11+,12-,13+,14?,15+,16+,17+,18-,19+,20-,21+/m0/s1
• InChIKey: GEWTWAJHFRDJNE-SHKYTDAESA-N
• XLogP: -5.92
• TPSA: 289.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	-5.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CID 156616727) is [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate is CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)C3O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is GEWTWAJHFRDJNE-SHKYTDAESA-N. The full InChI is InChI=1S/C21H37NO18S/c1-6-11(25)13(27)14(28)20(36-6)40-17-10(22-7(2)24)19(30)37-9(5-35-41(31,32)33)16(17)39-21-15(29)18(34-3)12(26)8(4-23)38-21/h6,8-21,23,25-30H,4-5H2,1-3H3,(H,22,24)(H,31,32,33)/t6-,8+,9+,10+,11+,12-,13+,14?,15+,16+,17+,18-,19+,20-,21+/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 623.58 g/mol, XLogP of -5.92, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 156616727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).