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

C53H105NO8 — CID 138313404

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]icosanamide (PubChem CID 138313404) has the molecular formula C53H105NO8 and a molecular weight of 884.42 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]icosanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]icosanamide
• PubChem CID: 138313404
• Molecular Formula: C53H105NO8
• Molecular Weight: 884.42 g/mol
• Exact Mass: 883.78
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]icosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H105NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-47(56)46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)54-49(57)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h46-48,50-53,55-56,58-60H,3-45H2,1-2H3,(H,54,57)
• InChIKey: ZIXLYTZIZLZYIG-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.42
LogP ≤ 5	12.68
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]oxyheptacosan-2-yl]icosanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]icosanamide (CID 138313404) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]icosanamide.

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

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

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

The InChIKey is ZIXLYTZIZLZYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-47(56)46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)54-49(57)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h46-48,50-53,55-56,58-60H,3-45H2,1-2H3,(H,54,57).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]icosanamide has a molecular weight of 884.42 g/mol, XLogP of 12.68, 47 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]oxyheptacosan-2-yl]icosanamide is sourced from PubChem (CID 138313404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).