(16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide

C57H97NO3 — CID 164502358

About (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide

(16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide (PubChem CID 164502358) has the molecular formula C57H97NO3 and a molecular weight of 844.41 g/mol. Its IUPAC name is (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide.

Molecular Properties

• Compound Name: (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide
• PubChem CID: 164502358
• Molecular Formula: C57H97NO3
• Molecular Weight: 844.41 g/mol
• Exact Mass: 843.75
• IUPAC Name: (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C57H97NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-24,26-27,29-30,36,42,44,50,52,55-56,59-60H,3-4,6,8-10,12,14-16,18,20-21,25,28,31-35,37-41,43,45-49,51,53-54H2,1-2H3,(H,58,61)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,36-22+,44-42+,52-50+
• InChIKey: ZJYGOTGEVHOKOA-FURUFIDFSA-N
• XLogP: 16.74
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.41
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide?

The IUPAC name of (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide (CID 164502358) is (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide.

What is the SMILES notation for (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide?

The canonical SMILES for (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCC.

What is the InChIKey of (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide?

The InChIKey is ZJYGOTGEVHOKOA-FURUFIDFSA-N. The full InChI is InChI=1S/C57H97NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-24,26-27,29-30,36,42,44,50,52,55-56,59-60H,3-4,6,8-10,12,14-16,18,20-21,25,28,31-35,37-41,43,45-49,51,53-54H2,1-2H3,(H,58,61)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,36-22+,44-42+,52-50+.

What are the key properties of (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide?

(16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide has a molecular weight of 844.41 g/mol, XLogP of 16.74, 45 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide is sourced from PubChem (CID 164502358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).