5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C79H148N2O21 — CID 138119770

About 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 138119770) has the molecular formula C79H148N2O21 and a molecular weight of 1462.05 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 138119770
• Molecular Formula: C79H148N2O21
• Molecular Weight: 1462.05 g/mol
• Exact Mass: 1461.06
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H148N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-66(89)81-60(61(86)52-50-48-46-44-42-40-38-21-19-17-15-13-11-9-7-5-2)58-97-76-71(93)70(92)73(65(57-84)99-76)100-77-72(94)75(69(91)64(56-83)98-77)102-79(78(95)96)54-62(87)67(80-59(3)85)74(101-79)68(90)63(88)55-82/h50,52,60-65,67-77,82-84,86-88,90-94H,4-49,51,53-58H2,1-3H3,(H,80,85)(H,81,89)(H,95,96)/b52-50+
• InChIKey: AMIDTNSQXGQESB-OTZATLMESA-N
• XLogP: 10.97
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 65
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1462.05
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 138119770) is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is AMIDTNSQXGQESB-OTZATLMESA-N. The full InChI is InChI=1S/C79H148N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-66(89)81-60(61(86)52-50-48-46-44-42-40-38-21-19-17-15-13-11-9-7-5-2)58-97-76-71(93)70(92)73(65(57-84)99-76)100-77-72(94)75(69(91)64(56-83)98-77)102-79(78(95)96)54-62(87)67(80-59(3)85)74(101-79)68(90)63(88)55-82/h50,52,60-65,67-77,82-84,86-88,90-94H,4-49,51,53-58H2,1-3H3,(H,80,85)(H,81,89)(H,95,96)/b52-50+.

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1462.05 g/mol, XLogP of 10.97, 65 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentatriacontanoylamino)henicos-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 138119770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).