N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide

C56H109NO10 — CID 138266529

About N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide (PubChem CID 138266529) has the molecular formula C56H109NO10 and a molecular weight of 956.48 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide.

Molecular Properties

• Compound Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide
• PubChem CID: 138266529
• Molecular Formula: C56H109NO10
• Molecular Weight: 956.48 g/mol
• Exact Mass: 955.81
• IUPAC Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide
• SMILES: CCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H109NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(59)51(61)47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)57-55(65)49(60)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h35,37,47-54,56,58-64H,3-34,36,38-46H2,1-2H3,(H,57,65)/b37-35+
• InChIKey: SZEVSBKMIOSZRC-MHAUTQJVSA-N
• XLogP: 11.57
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.48
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide?

The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide (CID 138266529) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide.

What is the SMILES notation for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide?

The canonical SMILES for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide is CCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide?

The InChIKey is SZEVSBKMIOSZRC-MHAUTQJVSA-N. The full InChI is InChI=1S/C56H109NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-48(59)51(61)47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)57-55(65)49(60)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h35,37,47-54,56,58-64H,3-34,36,38-46H2,1-2H3,(H,57,65)/b37-35+.

What are the key properties of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide?

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide has a molecular weight of 956.48 g/mol, XLogP of 11.57, 49 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide is sourced from PubChem (CID 138266529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).