[3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C56H105N3O16 — CID 176988397

About [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 176988397) has the molecular formula C56H105N3O16 and a molecular weight of 1076.46 g/mol. Its IUPAC name is [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

• Compound Name: [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
• PubChem CID: 176988397
• Molecular Formula: C56H105N3O16
• Molecular Weight: 1076.46 g/mol
• Exact Mass: 1075.75
• IUPAC Name: [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(C)(CC)COC(C)(C)CNC(=O)CCOCCOC(=O)NCCOC1OC(CO)C(O)C(O)C1NC(C)=O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C56H105N3O16/c1-8-11-13-15-17-19-21-23-25-27-29-31-48(63)71-40-45(74-49(64)32-30-28-26-24-22-20-18-16-14-12-9-2)41-72-56(7,10-3)43-73-55(5,6)42-58-47(62)33-35-68-37-38-70-54(67)57-34-36-69-53-50(59-44(4)61)52(66)51(65)46(39-60)75-53/h45-46,50-53,60,65-66H,8-43H2,1-7H3,(H,57,67)(H,58,62)(H,59,61)
• InChIKey: WVJRPAMHXZVKOU-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 255.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1076.46
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

The IUPAC name of [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 176988397) is [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

What is the SMILES notation for [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

The canonical SMILES for [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(C)(CC)COC(C)(C)CNC(=O)CCOCCOC(=O)NCCOC1OC(CO)C(O)C(O)C1NC(C)=O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

The InChIKey is WVJRPAMHXZVKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H105N3O16/c1-8-11-13-15-17-19-21-23-25-27-29-31-48(63)71-40-45(74-49(64)32-30-28-26-24-22-20-18-16-14-12-9-2)41-72-56(7,10-3)43-73-55(5,6)42-58-47(62)33-35-68-37-38-70-54(67)57-34-36-69-53-50(59-44(4)61)52(66)51(65)46(39-60)75-53/h45-46,50-53,60,65-66H,8-43H2,1-7H3,(H,57,67)(H,58,62)(H,59,61).

What are the key properties of [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?

[3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 1076.46 g/mol, XLogP of 8.03, 48 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[1-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyloxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 176988397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).