(17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide

C50H91NO3 — CID 138116316

About (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide

(17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide (PubChem CID 138116316) has the molecular formula C50H91NO3 and a molecular weight of 754.28 g/mol. Its IUPAC name is (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide.

Molecular Properties

• Compound Name: (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide
• PubChem CID: 138116316
• Molecular Formula: C50H91NO3
• Molecular Weight: 754.28 g/mol
• Exact Mass: 753.70
• IUPAC Name: (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide
• SMILES: CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C50H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h12,14,20-21,23-24,35,37,43,45,48-49,52-53H,3-11,13,15-19,22,25-34,36,38-42,44,46-47H2,1-2H3,(H,51,54)/b14-12+,21-20-,24-23-,37-35+,45-43+
• InChIKey: ABOWFENYOURKHP-KKJWHQSESA-N
• XLogP: 14.91
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.28
LogP ≤ 5	14.91
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-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide?

The IUPAC name of (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide (CID 138116316) is (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide.

What is the SMILES notation for (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide?

The canonical SMILES for (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide is CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide?

The InChIKey is ABOWFENYOURKHP-KKJWHQSESA-N. The full InChI is InChI=1S/C50H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h12,14,20-21,23-24,35,37,43,45,48-49,52-53H,3-11,13,15-19,22,25-34,36,38-42,44,46-47H2,1-2H3,(H,51,54)/b14-12+,21-20-,24-23-,37-35+,45-43+.

What are the key properties of (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide?

(17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide has a molecular weight of 754.28 g/mol, XLogP of 14.91, 42 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctadeca-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide is sourced from PubChem (CID 138116316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).