(13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide

C58H107NO3 — CID 164507138

About (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide

(13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide (PubChem CID 164507138) has the molecular formula C58H107NO3 and a molecular weight of 866.50 g/mol. Its IUPAC name is (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide.

Molecular Properties

• Compound Name: (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide
• PubChem CID: 164507138
• Molecular Formula: C58H107NO3
• Molecular Weight: 866.50 g/mol
• Exact Mass: 865.83
• IUPAC Name: (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(61)56(55-60)59-58(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,56-57,60-61H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-55H2,1-2H3,(H,59,62)/b8-6-,14-12-,20-18-,26-24-,32-30-
• InChIKey: ZTISBIXITBAXEQ-VZTVXHQSSA-N
• XLogP: 18.03
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.50
LogP ≤ 5	18.03
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 (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide?

The IUPAC name of (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide (CID 164507138) is (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide.

What is the SMILES notation for (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide?

The canonical SMILES for (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide?

The InChIKey is ZTISBIXITBAXEQ-VZTVXHQSSA-N. The full InChI is InChI=1S/C58H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(61)56(55-60)59-58(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,56-57,60-61H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-55H2,1-2H3,(H,59,62)/b8-6-,14-12-,20-18-,26-24-,32-30-.

What are the key properties of (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide?

(13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide has a molecular weight of 866.50 g/mol, XLogP of 18.03, 50 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z,19Z,22Z,25Z)-N-(1,3-dihydroxytriacontan-2-yl)octacosa-13,16,19,22,25-pentaenamide is sourced from PubChem (CID 164507138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).