[5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate

C22H40N2O22S2 — CID 162986560

About [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate

[5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 162986560) has the molecular formula C22H40N2O22S2 and a molecular weight of 748.69 g/mol. Its IUPAC name is [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 162986560
• Molecular Formula: C22H40N2O22S2
• Molecular Weight: 748.69 g/mol
• Exact Mass: 748.15
• IUPAC Name: [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(=O)NC(CO)C(OC1OC(COS(=O)(=O)O)C(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O)C(O)C1NC(C)=O)C(O)C(O)CO
• InChI: InChI=1S/C22H40N2O22S2/c1-7(28)23-9(3-25)18(14(31)10(30)4-26)44-21-13(24-8(2)29)16(33)19(12(43-21)6-41-47(35,36)37)45-22-17(34)20(46-48(38,39)40)15(32)11(5-27)42-22/h9-22,25-27,30-34H,3-6H2,1-2H3,(H,23,28)(H,24,29)(H,35,36,37)(H,38,39,40)
• InChIKey: DDMXPALCKCMKTO-UHFFFAOYSA-N
• XLogP: -8.00
• TPSA: 384.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.69
LogP ≤ 5	-8.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate (CID 162986560) is [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)NC(CO)C(OC1OC(COS(=O)(=O)O)C(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O)C(O)C1NC(C)=O)C(O)C(O)CO.

What is the InChIKey of [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is DDMXPALCKCMKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O22S2/c1-7(28)23-9(3-25)18(14(31)10(30)4-26)44-21-13(24-8(2)29)16(33)19(12(43-21)6-41-47(35,36)37)45-22-17(34)20(46-48(38,39)40)15(32)11(5-27)42-22/h9-22,25-27,30-34H,3-6H2,1-2H3,(H,23,28)(H,24,29)(H,35,36,37)(H,38,39,40).

What are the key properties of [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate?

[5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 748.69 g/mol, XLogP of -8.00, 17 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 162986560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).