[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate

C73H122O6 — CID 165263436

About [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate (PubChem CID 165263436) has the molecular formula C73H122O6 and a molecular weight of 1095.77 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
• PubChem CID: 165263436
• Molecular Formula: C73H122O6
• Molecular Weight: 1095.77 g/mol
• Exact Mass: 1094.92
• IUPAC Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C73H122O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-72(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)67-64-61-58-55-52-49-45-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-26,28-29,45,47,50,52,55,61,64,70H,4-7,10,13-16,19,23-24,27,30-44,46,48-49,51,53-54,56-60,62-63,65-69H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-28-,45-26-,50-47-,55-52-,64-61-
• InChIKey: NRBCSHOESIAADJ-LWDUDKLJSA-N
• XLogP: 22.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.77
LogP ≤ 5	22.77
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 [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The IUPAC name of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate (CID 165263436) is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The canonical SMILES for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The InChIKey is NRBCSHOESIAADJ-LWDUDKLJSA-N. The full InChI is InChI=1S/C73H122O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-72(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)67-64-61-58-55-52-49-45-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-26,28-29,45,47,50,52,55,61,64,70H,4-7,10,13-16,19,23-24,27,30-44,46,48-49,51,53-54,56-60,62-63,65-69H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-28-,45-26-,50-47-,55-52-,64-61-.

What are the key properties of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate has a molecular weight of 1095.77 g/mol, XLogP of 22.77, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate is sourced from PubChem (CID 165263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).