(21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide

C56H107NO3 — CID 138197839

About (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide

(21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide (PubChem CID 138197839) has the molecular formula C56H107NO3 and a molecular weight of 842.48 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide
• PubChem CID: 138197839
• Molecular Formula: C56H107NO3
• Molecular Weight: 842.48 g/mol
• Exact Mass: 841.83
• IUPAC Name: (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-56(60)57-54(53-58)55(59)51-49-47-45-43-41-39-37-18-16-14-12-10-8-6-4-2/h21-22,24-25,49,51,54-55,58-59H,3-20,23,26-48,50,52-53H2,1-2H3,(H,57,60)/b22-21-,25-24-,51-49+
• InChIKey: KURBPNSXJHFEKH-DFZMKBKGSA-N
• XLogP: 17.70
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.48
LogP ≤ 5	17.70
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 (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide (CID 138197839) is (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide?

The InChIKey is KURBPNSXJHFEKH-DFZMKBKGSA-N. The full InChI is InChI=1S/C56H107NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-56(60)57-54(53-58)55(59)51-49-47-45-43-41-39-37-18-16-14-12-10-8-6-4-2/h21-22,24-25,49,51,54-55,58-59H,3-20,23,26-48,50,52-53H2,1-2H3,(H,57,60)/b22-21-,25-24-,51-49+.

What are the key properties of (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide?

(21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide has a molecular weight of 842.48 g/mol, XLogP of 17.70, 50 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide is sourced from PubChem (CID 138197839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).