(6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide

C46H75NO3 — CID 164500380

About (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide

(6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide (PubChem CID 164500380) has the molecular formula C46H75NO3 and a molecular weight of 690.11 g/mol. Its IUPAC name is (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide.

Molecular Properties

• Compound Name: (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide
• PubChem CID: 164500380
• Molecular Formula: C46H75NO3
• Molecular Weight: 690.11 g/mol
• Exact Mass: 689.57
• IUPAC Name: (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCC
• InChI: InChI=1S/C46H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28,31-34,39,41,44-45,48-49H,3-4,6,8-10,12,14-16,18,21,24,27,29-30,35-38,40,42-43H2,1-2H3,(H,47,50)/b7-5-,13-11-,19-17-,23-22-,25-20+,28-26-,33-31+,34-32-,41-39+
• InChIKey: ZGDHOLJOQGNIML-ZVXMDPPYSA-N
• XLogP: 12.45
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.11
LogP ≤ 5	12.45
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 (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide?

The IUPAC name of (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide (CID 164500380) is (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide.

What is the SMILES notation for (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide?

The canonical SMILES for (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCC.

What is the InChIKey of (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide?

The InChIKey is ZGDHOLJOQGNIML-ZVXMDPPYSA-N. The full InChI is InChI=1S/C46H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28,31-34,39,41,44-45,48-49H,3-4,6,8-10,12,14-16,18,21,24,27,29-30,35-38,40,42-43H2,1-2H3,(H,47,50)/b7-5-,13-11-,19-17-,23-22-,25-20+,28-26-,33-31+,34-32-,41-39+.

What are the key properties of (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide?

(6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide has a molecular weight of 690.11 g/mol, XLogP of 12.45, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide is sourced from PubChem (CID 164500380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).