N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide

C58H113NO8 — CID 138189454

About N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide (PubChem CID 138189454) has the molecular formula C58H113NO8 and a molecular weight of 952.54 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide
• PubChem CID: 138189454
• Molecular Formula: C58H113NO8
• Molecular Weight: 952.54 g/mol
• Exact Mass: 951.85
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-54(62)59-51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)52(61)47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h45,47,51-53,55-58,60-61,63-65H,3-44,46,48-50H2,1-2H3,(H,59,62)/b47-45+
• InChIKey: JULKQHIMKRIRIJ-LIIAXHHNSA-N
• XLogP: 14.41
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.54
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide (CID 138189454) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide.

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

The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide is CCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JULKQHIMKRIRIJ-LIIAXHHNSA-N. The full InChI is InChI=1S/C58H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-54(62)59-51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)52(61)47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h45,47,51-53,55-58,60-61,63-65H,3-44,46,48-50H2,1-2H3,(H,59,62)/b47-45+.

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide has a molecular weight of 952.54 g/mol, XLogP of 14.41, 51 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]octacosanamide is sourced from PubChem (CID 138189454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).