2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C28H42N2O28S2 — CID 163151590

About 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 163151590) has the molecular formula C28H42N2O28S2 and a molecular weight of 918.76 g/mol. Its IUPAC name is 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 163151590
• Molecular Formula: C28H42N2O28S2
• Molecular Weight: 918.76 g/mol
• Exact Mass: 918.14
• IUPAC Name: 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(NC(C)=O)C(O)OC(COS(=O)(=O)O)C3OS(=O)(=O)O)C(O)C2O)OC(CO)C(O)C1OC1OC(C(=O)O)=CC(O)C1O
• InChI: InChI=1S/C28H42N2O28S2/c1-6(32)29-12-20(18(58-60(47,48)49)11(51-25(12)43)5-50-59(44,45)46)55-28-17(38)16(37)21(22(57-28)24(41)42)56-26-13(30-7(2)33)19(15(36)10(4-31)53-26)54-27-14(35)8(34)3-9(52-27)23(39)40/h3,8,10-22,25-28,31,34-38,43H,4-5H2,1-2H3,(H,29,32)(H,30,33)(H,39,40)(H,41,42)(H,44,45,46)(H,47,48,49)
• InChIKey: NNPOFTUGSYKOGG-UHFFFAOYSA-N
• XLogP: -8.47
• TPSA: 466.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.76
LogP ≤ 5	-8.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 163151590) is 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(NC(C)=O)C(O)OC(COS(=O)(=O)O)C3OS(=O)(=O)O)C(O)C2O)OC(CO)C(O)C1OC1OC(C(=O)O)=CC(O)C1O.

What is the InChIKey of 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is NNPOFTUGSYKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O28S2/c1-6(32)29-12-20(18(58-60(47,48)49)11(51-25(12)43)5-50-59(44,45)46)55-28-17(38)16(37)21(22(57-28)24(41)42)56-26-13(30-7(2)33)19(15(36)10(4-31)53-26)54-27-14(35)8(34)3-9(52-27)23(39)40/h3,8,10-22,25-28,31,34-38,43H,4-5H2,1-2H3,(H,29,32)(H,30,33)(H,39,40)(H,41,42)(H,44,45,46)(H,47,48,49).

What are the key properties of 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 918.76 g/mol, XLogP of -8.47, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 163151590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).