[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate

C77H128O6 — CID 165323915

About [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate

[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate (PubChem CID 165323915) has the molecular formula C77H128O6 and a molecular weight of 1149.86 g/mol. Its IUPAC name is [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate.

Molecular Properties

• Compound Name: [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate
• PubChem CID: 165323915
• Molecular Formula: C77H128O6
• Molecular Weight: 1149.86 g/mol
• Exact Mass: 1148.97
• IUPAC Name: [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H128O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-46-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,32-33,35-36,38-39,50,53,59,62,74H,4-6,8,11,13-15,17,20,22-24,26,29,31,34,37,40-49,51-52,54-58,60-61,63-73H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,33-32-,36-35-,39-38-,53-50-,62-59-
• InChIKey: XQZJNGFALJXNRB-QTTOPNOESA-N
• XLogP: 24.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.86
LogP ≤ 5	24.11
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-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

The IUPAC name of [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate (CID 165323915) is [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate.

What is the SMILES notation for [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

The canonical SMILES for [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

The InChIKey is XQZJNGFALJXNRB-QTTOPNOESA-N. The full InChI is InChI=1S/C77H128O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-46-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,32-33,35-36,38-39,50,53,59,62,74H,4-6,8,11,13-15,17,20,22-24,26,29,31,34,37,40-49,51-52,54-58,60-61,63-73H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,33-32-,36-35-,39-38-,53-50-,62-59-.

What are the key properties of [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate?

[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate has a molecular weight of 1149.86 g/mol, XLogP of 24.11, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate is sourced from PubChem (CID 165323915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).