(17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide

C60H115NO3 — CID 138315723

About (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide

(17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide (PubChem CID 138315723) has the molecular formula C60H115NO3 and a molecular weight of 898.58 g/mol. Its IUPAC name is (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide.

Molecular Properties

• Compound Name: (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide
• PubChem CID: 138315723
• Molecular Formula: C60H115NO3
• Molecular Weight: 898.58 g/mol
• Exact Mass: 897.89
• IUPAC Name: (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-60(64)61-58(57-62)59(63)55-53-51-49-47-45-43-41-39-37-35-33-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,53,55,58-59,62-63H,3-22,24,26-27,30-52,54,56-57H2,1-2H3,(H,61,64)/b25-23-,29-28-,55-53+
• InChIKey: ZPWSUXUCPITROX-GLJIYAKMSA-N
• XLogP: 19.26
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 54
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.58
LogP ≤ 5	19.26
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 (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide?

The IUPAC name of (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide (CID 138315723) is (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide.

What is the SMILES notation for (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide?

The canonical SMILES for (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide?

The InChIKey is ZPWSUXUCPITROX-GLJIYAKMSA-N. The full InChI is InChI=1S/C60H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-60(64)61-58(57-62)59(63)55-53-51-49-47-45-43-41-39-37-35-33-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,53,55,58-59,62-63H,3-22,24,26-27,30-52,54,56-57H2,1-2H3,(H,61,64)/b25-23-,29-28-,55-53+.

What are the key properties of (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide?

(17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide has a molecular weight of 898.58 g/mol, XLogP of 19.26, 54 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide is sourced from PubChem (CID 138315723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).