[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C71H116O6 — CID 165182608

About [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 165182608) has the molecular formula C71H116O6 and a molecular weight of 1065.70 g/mol. Its IUPAC name is [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• PubChem CID: 165182608
• Molecular Formula: C71H116O6
• Molecular Weight: 1065.70 g/mol
• Exact Mass: 1064.88
• IUPAC Name: [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-40-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-31,33-34,42,48,51,57,60,68H,4-7,10,13-16,19,23-24,28,32,35-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,31-30-,34-33-,42-27-,51-48-,60-57-
• InChIKey: AHRCQAJQSDPMEE-QVXNTJPGSA-N
• XLogP: 21.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.70
LogP ≤ 5	21.77
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 [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The IUPAC name of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 165182608) is [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

What is the SMILES notation for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The canonical SMILES for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The InChIKey is AHRCQAJQSDPMEE-QVXNTJPGSA-N. The full InChI is InChI=1S/C71H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-40-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-31,33-34,42,48,51,57,60,68H,4-7,10,13-16,19,23-24,28,32,35-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,31-30-,34-33-,42-27-,51-48-,60-57-.

What are the key properties of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 1065.70 g/mol, XLogP of 21.77, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 165182608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).