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

C62H115NO3 — CID 138191480

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

(17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide (PubChem CID 138191480) has the molecular formula C62H115NO3 and a molecular weight of 922.61 g/mol. Its IUPAC name is (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide.

Molecular Properties

• Compound Name: (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide
• PubChem CID: 138191480
• Molecular Formula: C62H115NO3
• Molecular Weight: 922.61 g/mol
• Exact Mass: 921.89
• IUPAC Name: (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-62(66)63-60(59-64)61(65)57-55-53-51-49-47-45-43-41-39-37-35-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29-30,39,41,47,49,55,57,60-61,64-65H,3-22,24,26-28,31-38,40,42-46,48,50-54,56,58-59H2,1-2H3,(H,63,66)/b25-23-,30-29-,41-39+,49-47+,57-55+
• InChIKey: KAQJNKQMXNHPFX-DJZIHMIOSA-N
• XLogP: 19.59
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 54
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.61
LogP ≤ 5	19.59
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-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide?

The IUPAC name of (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide (CID 138191480) is (17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide.

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

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

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

The InChIKey is KAQJNKQMXNHPFX-DJZIHMIOSA-N. The full InChI is InChI=1S/C62H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-62(66)63-60(59-64)61(65)57-55-53-51-49-47-45-43-41-39-37-35-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29-30,39,41,47,49,55,57,60-61,64-65H,3-22,24,26-28,31-38,40,42-46,48,50-54,56,58-59H2,1-2H3,(H,63,66)/b25-23-,30-29-,41-39+,49-47+,57-55+.

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

(17Z,20Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide has a molecular weight of 922.61 g/mol, XLogP of 19.59, 54 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-dihydroxytriaconta-4,8,12-trien-2-yl]dotriaconta-17,20-dienamide is sourced from PubChem (CID 138191480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).