N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide

C69H137NO8 — CID 138316300

About N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide (PubChem CID 138316300) has the molecular formula C69H137NO8 and a molecular weight of 1108.85 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide
• PubChem CID: 138316300
• Molecular Formula: C69H137NO8
• Molecular Weight: 1108.85 g/mol
• Exact Mass: 1108.03
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H137NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h62-64,66-69,71-72,74-76H,3-61H2,1-2H3,(H,70,73)
• InChIKey: ZRPVHFLUZPKFJV-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 63
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.85
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide (CID 138316300) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide.

What is the SMILES notation for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide?

The canonical SMILES for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide?

The InChIKey is ZRPVHFLUZPKFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H137NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h62-64,66-69,71-72,74-76H,3-61H2,1-2H3,(H,70,73).

What are the key properties of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide?

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide has a molecular weight of 1108.85 g/mol, XLogP of 18.92, 63 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]pentatriacontanamide is sourced from PubChem (CID 138316300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).