[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate

C76H126O6 — CID 165212561

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate (PubChem CID 165212561) has the molecular formula C76H126O6 and a molecular weight of 1135.84 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate
• PubChem CID: 165212561
• Molecular Formula: C76H126O6
• Molecular Weight: 1135.84 g/mol
• Exact Mass: 1134.96
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C76H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-32,45,48,52,55,61,64,73H,4-6,9,12-15,22-24,29-30,33-44,46-47,49-51,53-54,56-60,62-63,65-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,48-45-,55-52-,64-61-
• InChIKey: FWVGUICLALXPSP-MEBLRPCRSA-N
• XLogP: 23.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.84
LogP ≤ 5	23.72
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-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate (CID 165212561) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC/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-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

The InChIKey is FWVGUICLALXPSP-MEBLRPCRSA-N. The full InChI is InChI=1S/C76H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-32,45,48,52,55,61,64,73H,4-6,9,12-15,22-24,29-30,33-44,46-47,49-51,53-54,56-60,62-63,65-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,48-45-,55-52-,64-61-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate has a molecular weight of 1135.84 g/mol, XLogP of 23.72, 61 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-[(Z)-pentadec-9-enoyl]oxypropyl] (24Z,27Z,30Z,33Z)-hexatriaconta-24,27,30,33-tetraenoate is sourced from PubChem (CID 165212561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).