[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

C71H120O6 — CID 165263512

About [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (PubChem CID 165263512) has the molecular formula C71H120O6 and a molecular weight of 1069.73 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

Molecular Properties

• Compound Name: [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• PubChem CID: 165263512
• Molecular Formula: C71H120O6
• Molecular Weight: 1069.73 g/mol
• Exact Mass: 1068.91
• IUPAC Name: [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H120O6/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/h7,9-10,12,16,18-19,21,25,27-28,31-32,42,48,51,57,60,68H,4-6,8,11,13-15,17,20,22-24,26,29-30,33-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,42-27-,51-48-,60-57-
• InChIKey: NRKMSCQOCHUQTN-LWBMFCRBSA-N
• XLogP: 22.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.73
LogP ≤ 5	22.21
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-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The IUPAC name of [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (CID 165263512) is [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

What is the SMILES notation for [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The canonical SMILES for [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The InChIKey is NRKMSCQOCHUQTN-LWBMFCRBSA-N. The full InChI is InChI=1S/C71H120O6/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/h7,9-10,12,16,18-19,21,25,27-28,31-32,42,48,51,57,60,68H,4-6,8,11,13-15,17,20,22-24,26,29-30,33-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,42-27-,51-48-,60-57-.

What are the key properties of [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate has a molecular weight of 1069.73 g/mol, XLogP of 22.21, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is sourced from PubChem (CID 165263512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).