(13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide

C56H103NO10 — CID 138128764

About (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide

(13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide (PubChem CID 138128764) has the molecular formula C56H103NO10 and a molecular weight of 950.44 g/mol. Its IUPAC name is (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• PubChem CID: 138128764
• Molecular Formula: C56H103NO10
• Molecular Weight: 950.44 g/mol
• Exact Mass: 949.76
• IUPAC Name: (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• SMILES: CCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C56H103NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(60)55(65)57-47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)51(61)48(59)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h20,22-23,25-26,29,35,37,47-54,56,58-64H,3-19,21,24,27-28,30-34,36,38-46H2,1-2H3,(H,57,65)/b23-22-,26-25-,29-20+,37-35+
• InChIKey: BONICPLEMCELEO-NCHIECKASA-N
• XLogP: 10.90
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.44
LogP ≤ 5	10.90
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 (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide (CID 138128764) is (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide is CCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The InChIKey is BONICPLEMCELEO-NCHIECKASA-N. The full InChI is InChI=1S/C56H103NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(60)55(65)57-47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)51(61)48(59)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h20,22-23,25-26,29,35,37,47-54,56,58-64H,3-19,21,24,27-28,30-34,36,38-46H2,1-2H3,(H,57,65)/b23-22-,26-25-,29-20+,37-35+.

What are the key properties of (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

(13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide has a molecular weight of 950.44 g/mol, XLogP of 10.90, 46 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide is sourced from PubChem (CID 138128764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).