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

C58H115NO8 — CID 138277249

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide (PubChem CID 138277249) has the molecular formula C58H115NO8 and a molecular weight of 954.56 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide
• PubChem CID: 138277249
• Molecular Formula: C58H115NO8
• Molecular Weight: 954.56 g/mol
• Exact Mass: 953.86
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H115NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-54(62)59-51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)52(61)47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h51-53,55-58,60-61,63-65H,3-50H2,1-2H3,(H,59,62)
• InChIKey: VANCIRSEUMBPCV-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.56
LogP ≤ 5	14.63
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]oxynonadecan-2-yl]tritriacontanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide (CID 138277249) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide.

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

The canonical SMILES for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC.

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

The InChIKey is VANCIRSEUMBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H115NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-54(62)59-51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)52(61)47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h51-53,55-58,60-61,63-65H,3-50H2,1-2H3,(H,59,62).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]tritriacontanamide has a molecular weight of 954.56 g/mol, XLogP of 14.63, 52 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]oxynonadecan-2-yl]tritriacontanamide is sourced from PubChem (CID 138277249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).