N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide

C89H175NO13 — CID 165183573

About N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide (PubChem CID 165183573) has the molecular formula C89H175NO13 and a molecular weight of 1467.37 g/mol. Its IUPAC name is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide.

Molecular Properties

• Compound Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide
• PubChem CID: 165183573
• Molecular Formula: C89H175NO13
• Molecular Weight: 1467.37 g/mol
• Exact Mass: 1466.31
• IUPAC Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C89H175NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-81(94)90-77(76-100-88-86(99)84(97)87(80(75-92)102-88)103-89-85(98)83(96)82(95)79(74-91)101-89)78(93)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h77-80,82-89,91-93,95-99H,3-76H2,1-2H3,(H,90,94)
• InChIKey: ALQDZEKQURZWNG-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 80
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.37
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide?

The IUPAC name of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide (CID 165183573) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide.

What is the SMILES notation for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide?

The canonical SMILES for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide?

The InChIKey is ALQDZEKQURZWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H175NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-81(94)90-77(76-100-88-86(99)84(97)87(80(75-92)102-88)103-89-85(98)83(96)82(95)79(74-91)101-89)78(93)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h77-80,82-89,91-93,95-99H,3-76H2,1-2H3,(H,90,94).

What are the key properties of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide?

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide has a molecular weight of 1467.37 g/mol, XLogP of 22.21, 80 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacontan-2-yl]tetracontanamide is sourced from PubChem (CID 165183573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).