[5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

C28H50N2O24S — CID 100941460

About [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

[5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 100941460) has the molecular formula C28H50N2O24S and a molecular weight of 830.76 g/mol. Its IUPAC name is [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 100941460
• Molecular Formula: C28H50N2O24S
• Molecular Weight: 830.76 g/mol
• Exact Mass: 830.25
• IUPAC Name: [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(=O)NC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)COC1OC(COS(=O)(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1NC(C)=O
• InChI: InChI=1S/C28H50N2O24S/c1-8(34)29-10(3-31)24(53-27-22(43)20(41)17(38)12(4-32)50-27)16(37)11(36)6-48-26-15(30-9(2)35)19(40)25(14(52-26)7-49-55(45,46)47)54-28-23(44)21(42)18(39)13(5-33)51-28/h10-28,31-33,36-44H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,45,46,47)
• InChIKey: TWPXTRHVFLQJRE-UHFFFAOYSA-N
• XLogP: -10.00
• TPSA: 419.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.76
LogP ≤ 5	-10.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

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-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CID 100941460) is [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)NC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)COC1OC(COS(=O)(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1NC(C)=O.

What is the InChIKey of [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is TWPXTRHVFLQJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O24S/c1-8(34)29-10(3-31)24(53-27-22(43)20(41)17(38)12(4-32)50-27)16(37)11(36)6-48-26-15(30-9(2)35)19(40)25(14(52-26)7-49-55(45,46)47)54-28-23(44)21(42)18(39)13(5-33)51-28/h10-28,31-33,36-44H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,45,46,47).

What are the key properties of [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

[5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 830.76 g/mol, XLogP of -10.00, 18 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[5-acetamido-2,3,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 100941460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).