(17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide

C49H91NO3 — CID 138187370

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

(17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide (PubChem CID 138187370) has the molecular formula C49H91NO3 and a molecular weight of 742.27 g/mol. Its IUPAC name is (17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide.

Molecular Properties

• Compound Name: (17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide
• PubChem CID: 138187370
• Molecular Formula: C49H91NO3
• Molecular Weight: 742.27 g/mol
• Exact Mass: 741.70
• IUPAC Name: (17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide
• SMILES: CCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C49H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-16-14-12-10-8-6-4-2/h20-21,23-24,34,36,42,44,47-48,51-52H,3-19,22,25-33,35,37-41,43,45-46H2,1-2H3,(H,50,53)/b21-20-,24-23-,36-34+,44-42+
• InChIKey: JOEZOECSJILMAW-VSULZPODSA-N
• XLogP: 14.74
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.27
LogP ≤ 5	14.74
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)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide?

The IUPAC name of (17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide (CID 138187370) is (17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide.

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

The canonical SMILES for (17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide is CCCCCCCC/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)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide?

The InChIKey is JOEZOECSJILMAW-VSULZPODSA-N. The full InChI is InChI=1S/C49H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-16-14-12-10-8-6-4-2/h20-21,23-24,34,36,42,44,47-48,51-52H,3-19,22,25-33,35,37-41,43,45-46H2,1-2H3,(H,50,53)/b21-20-,24-23-,36-34+,44-42+.

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

(17Z,20Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide has a molecular weight of 742.27 g/mol, XLogP of 14.74, 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)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide is sourced from PubChem (CID 138187370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).