(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide

C50H81NO8 — CID 164500036

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 164500036) has the molecular formula C50H81NO8 and a molecular weight of 824.20 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 164500036
• Molecular Formula: C50H81NO8
• Molecular Weight: 824.20 g/mol
• Exact Mass: 823.60
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCC
• InChI: InChI=1S/C50H81NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,28-31,34,36-37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-16,18,21,25-27,32-33,35,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,19-17-,23-20+,24-22-,30-28-,31-29+,36-34-,39-37+
• InChIKey: ZFLGUGTYICOQBL-SHWMBPNJSA-N
• XLogP: 9.50
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.20
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide (CID 164500036) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCC.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is ZFLGUGTYICOQBL-SHWMBPNJSA-N. The full InChI is InChI=1S/C50H81NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,28-31,34,36-37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-16,18,21,25-27,32-33,35,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,19-17-,23-20+,24-22-,30-28-,31-29+,36-34-,39-37+.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 824.20 g/mol, XLogP of 9.50, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 164500036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).