[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C63H96O6 — CID 134785418

About [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134785418) has the molecular formula C63H96O6 and a molecular weight of 949.45 g/mol. Its IUPAC name is [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134785418
• Molecular Formula: C63H96O6
• Molecular Weight: 949.45 g/mol
• Exact Mass: 948.72
• IUPAC Name: [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C63H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,34-39,43-48,60H,4-6,8-9,11-15,22-24,31-33,40-42,49-59H2,1-3H3/b10-7+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+/t60-/m0/s1
• InChIKey: ZSZOJQVAKZLTTE-VWXKFMEVSA-N
• XLogP: 18.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.45
LogP ≤ 5	18.20
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 [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134785418) is [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is ZSZOJQVAKZLTTE-VWXKFMEVSA-N. The full InChI is InChI=1S/C63H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,34-39,43-48,60H,4-6,8-9,11-15,22-24,31-33,40-42,49-59H2,1-3H3/b10-7+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+/t60-/m0/s1.

What are the key properties of [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 949.45 g/mol, XLogP of 18.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134785418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).