[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

C63H102O6 — CID 134779362

About [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 134779362) has the molecular formula C63H102O6 and a molecular weight of 955.50 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 134779362
• Molecular Formula: C63H102O6
• Molecular Weight: 955.50 g/mol
• Exact Mass: 954.77
• IUPAC Name: [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-26,28-29,31,33,36,38-39,41,45,48,60H,4-6,8-9,11-15,18,22-23,27,30,32,34-35,37,40,42-44,46-47,49-59H2,1-3H3/b10-7+,19-16+,20-17+,24-21+,28-25+,29-26+,33-31+,39-36+,41-38+,48-45+/t60-/m1/s1
• InChIKey: XPRIEXJXLXJFEI-OGAROBGNSA-N
• XLogP: 18.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.50
LogP ≤ 5	18.87
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)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (CID 134779362) is [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is XPRIEXJXLXJFEI-OGAROBGNSA-N. The full InChI is InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-26,28-29,31,33,36,38-39,41,45,48,60H,4-6,8-9,11-15,18,22-23,27,30,32,34-35,37,40,42-44,46-47,49-59H2,1-3H3/b10-7+,19-16+,20-17+,24-21+,28-25+,29-26+,33-31+,39-36+,41-38+,48-45+/t60-/m1/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 955.50 g/mol, XLogP of 18.87, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 134779362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).