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

C37H61N3O37S4 — CID 118439246

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

3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 118439246) has the molecular formula C37H61N3O37S4 and a molecular weight of 1268.15 g/mol. Its IUPAC name is 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-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-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 118439246
• Molecular Formula: C37H61N3O37S4
• Molecular Weight: 1268.15 g/mol
• Exact Mass: 1267.19
• IUPAC Name: 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-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(OS(=O)(=O)O)C4O)C(NC(C)=O)C3O)C(OS(=O)(=O)O)C2O)OC(COS(=O)(=O)O)C(O)C1O
• InChI: InChI=1S/C37H61N3O37S4/c1-13(42)39-18-21(46)20(45)15(11-67-78(54,55)56)69-34(18)72-27-24(49)29(77-81(63,64)65)37(75-31(27)33(52)53)71-25-16(12-68-79(57,58)59)70-35(19(22(25)47)40-14(2)43)73-26-23(48)28(76-80(60,61)62)36(74-30(26)32(50)51)66-10-6-4-3-5-8-38-17(44)7-9-41/h15-16,18-31,34-37,41,45-49H,3-12H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)
• InChIKey: XVAFFWQNCKQSSZ-UHFFFAOYSA-N
• XLogP: -8.88
• TPSA: 611.52 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.15
LogP ≤ 5	-8.88
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

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-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-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-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-2-carboxylic acid (CID 118439246) is 3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-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-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-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-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-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(OS(=O)(=O)O)C4O)C(NC(C)=O)C3O)C(OS(=O)(=O)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-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is XVAFFWQNCKQSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N3O37S4/c1-13(42)39-18-21(46)20(45)15(11-67-78(54,55)56)69-34(18)72-27-24(49)29(77-81(63,64)65)37(75-31(27)33(52)53)71-25-16(12-68-79(57,58)59)70-35(19(22(25)47)40-14(2)43)73-26-23(48)28(76-80(60,61)62)36(74-30(26)32(50)51)66-10-6-4-3-5-8-38-17(44)7-9-41/h15-16,18-31,34-37,41,45-49H,3-12H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65).

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

3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1268.15 g/mol, XLogP of -8.88, 30 rotatable bonds, 15 hydrogen bond donors, and 31 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-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 118439246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).