[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

C75H118O6 — CID 165275801

About [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (PubChem CID 165275801) has the molecular formula C75H118O6 and a molecular weight of 1115.76 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• PubChem CID: 165275801
• Molecular Formula: C75H118O6
• Molecular Weight: 1115.76 g/mol
• Exact Mass: 1114.89
• IUPAC Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C75H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-40-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-28,31-34,36-37,39,41,43,45-46,52,55,61,64,72H,4-6,8,11,13-15,17,20,22,24,29-30,35,38,40,42,44,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,33-31-,34-32-,37-36-,41-39-,45-43-,46-27-,55-52-,64-61-
• InChIKey: POLORODGBVQZQA-IUGADSHNSA-N
• XLogP: 22.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.76
LogP ≤ 5	22.65
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The IUPAC name of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (CID 165275801) is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The canonical SMILES for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The InChIKey is POLORODGBVQZQA-IUGADSHNSA-N. The full InChI is InChI=1S/C75H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-40-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-28,31-34,36-37,39,41,43,45-46,52,55,61,64,72H,4-6,8,11,13-15,17,20,22,24,29-30,35,38,40,42,44,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,33-31-,34-32-,37-36-,41-39-,45-43-,46-27-,55-52-,64-61-.

What are the key properties of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate has a molecular weight of 1115.76 g/mol, XLogP of 22.65, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is sourced from PubChem (CID 165275801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).