(11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide

C56H105NO10 — CID 138247090

About (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide

(11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide (PubChem CID 138247090) has the molecular formula C56H105NO10 and a molecular weight of 952.45 g/mol. Its IUPAC name is (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide
• PubChem CID: 138247090
• Molecular Formula: C56H105NO10
• Molecular Weight: 952.45 g/mol
• Exact Mass: 951.77
• IUPAC Name: (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H105NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-48(59)51(61)47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)57-55(65)49(60)44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,35,37,47-54,56,58-64H,3-11,13,15-17,19,21-34,36,38-46H2,1-2H3,(H,57,65)/b14-12-,20-18-,37-35+
• InChIKey: QRTONNGPBFVNFM-QMXSPMJFSA-N
• XLogP: 11.12
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.45
LogP ≤ 5	11.12
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 (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide (CID 138247090) is (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide?

The InChIKey is QRTONNGPBFVNFM-QMXSPMJFSA-N. The full InChI is InChI=1S/C56H105NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-48(59)51(61)47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)57-55(65)49(60)44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,35,37,47-54,56,58-64H,3-11,13,15-17,19,21-34,36,38-46H2,1-2H3,(H,57,65)/b14-12-,20-18-,37-35+.

What are the key properties of (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide?

(11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide has a molecular weight of 952.45 g/mol, XLogP of 11.12, 47 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxyicosa-11,14-dienamide is sourced from PubChem (CID 138247090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).