[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

C73H106O6 — CID 165293338

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (PubChem CID 165293338) has the molecular formula C73H106O6 and a molecular weight of 1079.64 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• PubChem CID: 165293338
• Molecular Formula: C73H106O6
• Molecular Weight: 1079.64 g/mol
• Exact Mass: 1078.80
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-32,34-35,37-38,40-42,44-45,47-50,52,54,57-58,61,70H,4-6,13-15,22-24,29-30,33,36,39,43,46,51,53,55-56,59-60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,44-41-,48-45-,50-47-,52-49-,57-54-,61-58-
• InChIKey: SFCPJLWHARDFJG-SCZZEECWSA-N
• XLogP: 20.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.64
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (CID 165293338) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The InChIKey is SFCPJLWHARDFJG-SCZZEECWSA-N. The full InChI is InChI=1S/C73H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-32,34-35,37-38,40-42,44-45,47-50,52,54,57-58,61,70H,4-6,13-15,22-24,29-30,33,36,39,43,46,51,53,55-56,59-60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,42-40-,44-41-,48-45-,50-47-,52-49-,57-54-,61-58-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate has a molecular weight of 1079.64 g/mol, XLogP of 20.98, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is sourced from PubChem (CID 165293338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).