N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide

C56H111NO10 — CID 138302158

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide (PubChem CID 138302158) has the molecular formula C56H111NO10 and a molecular weight of 958.50 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide
• PubChem CID: 138302158
• Molecular Formula: C56H111NO10
• Molecular Weight: 958.50 g/mol
• Exact Mass: 957.82
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H111NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(59)51(61)47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)57-55(65)49(60)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-54,56,58-64H,3-46H2,1-2H3,(H,57,65)
• InChIKey: XZUZBTUPURDNTM-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.50
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide (CID 138302158) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide is CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is XZUZBTUPURDNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H111NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(59)51(61)47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)57-55(65)49(60)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-54,56,58-64H,3-46H2,1-2H3,(H,57,65).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide has a molecular weight of 958.50 g/mol, XLogP of 11.79, 50 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 138302158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).