3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid

C37H61N3O31S2 — CID 118439241

About 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid

3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid (PubChem CID 118439241) has the molecular formula C37H61N3O31S2 and a molecular weight of 1108.02 g/mol. Its IUPAC name is 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid
• PubChem CID: 118439241
• Molecular Formula: C37H61N3O31S2
• Molecular Weight: 1108.02 g/mol
• Exact Mass: 1107.27
• IUPAC Name: 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(COS(=O)(=O)O)OC(OC4C(C(=O)O)OC(OCCCCCCNC(=O)CCO)C(O)C4O)C(NC(C)=O)C3O)C(O)C2O)OC(COS(=O)(=O)O)C(O)C1O
• InChI: InChI=1S/C37H61N3O31S2/c1-13(42)39-18-21(46)20(45)15(11-63-72(56,57)58)65-34(18)68-29-24(49)26(51)37(71-31(29)33(54)55)67-27-16(12-64-73(59,60)61)66-35(19(22(27)47)40-14(2)43)69-28-23(48)25(50)36(70-30(28)32(52)53)62-10-6-4-3-5-8-38-17(44)7-9-41/h15-16,18-31,34-37,41,45-51H,3-12H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)
• InChIKey: NBRZEUWTGNGTKK-UHFFFAOYSA-N
• XLogP: -8.54
• TPSA: 524.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.02
LogP ≤ 5	-8.54
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid?

The IUPAC name of 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid (CID 118439241) is 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid?

The canonical SMILES for 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid is CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(COS(=O)(=O)O)OC(OC4C(C(=O)O)OC(OCCCCCCNC(=O)CCO)C(O)C4O)C(NC(C)=O)C3O)C(O)C2O)OC(COS(=O)(=O)O)C(O)C1O.

What is the InChIKey of 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid?

The InChIKey is NBRZEUWTGNGTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N3O31S2/c1-13(42)39-18-21(46)20(45)15(11-63-72(56,57)58)65-34(18)68-29-24(49)26(51)37(71-31(29)33(54)55)67-27-16(12-64-73(59,60)61)66-35(19(22(27)47)40-14(2)43)69-28-23(48)25(50)36(70-30(28)32(52)53)62-10-6-4-3-5-8-38-17(44)7-9-41/h15-16,18-31,34-37,41,45-51H,3-12H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61).

What are the key properties of 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid?

3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid has a molecular weight of 1108.02 g/mol, XLogP of -8.54, 26 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 118439241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).