2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C259H456N2O34P2 — CID 158741663

About 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 158741663) has the molecular formula C259H456N2O34P2 and a molecular weight of 4204.42 g/mol. Its IUPAC name is 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 158741663
• Molecular Formula: C259H456N2O34P2
• Molecular Weight: 4204.42 g/mol
• Exact Mass: 4201.35
• IUPAC Name: 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C59H98O6.C59H96O6.C57H100O6.C42H82NO8P.C42H80NO8P/c2*1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h7,10,16,18-19,21,25-28,30-32,34,40,43,56H,4-6,8-9,11-15,17,20,22-24,29,33,35-39,41-42,44-55H2,1-3H3;7,10,16-21,25-28,30-32,34,40,43,56H,4-6,8-9,11-15,22-24,29,33,35-39,41-42,44-55H2,1-3H3;7,10,16,18-19,21,25,27-28,30,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-53H2,1-3H3;13,15,40H,6-12,14,16-39H2,1-5H3;16-19,40H,6-15,20-39H2,1-5H3/b10-7-,19-16-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-;10-7-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-;10-7-,19-16-,21-18-,28-25-,30-27-;15-13-;18-16-,19-17-/t;;;2*40-/m...11/s1
• InChIKey: IMJHCYYEDJDIDW-WOANUKNZSA-N
• XLogP: 75.05
• TPSA: 459.08 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 218
• Heavy Atoms: 297
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4204.42
LogP ≤ 5	75.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 158741663) is 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is IMJHCYYEDJDIDW-WOANUKNZSA-N. The full InChI is InChI=1S/C59H98O6.C59H96O6.C57H100O6.C42H82NO8P.C42H80NO8P/c2*1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h7,10,16,18-19,21,25-28,30-32,34,40,43,56H,4-6,8-9,11-15,17,20,22-24,29,33,35-39,41-42,44-55H2,1-3H3;7,10,16-21,25-28,30-32,34,40,43,56H,4-6,8-9,11-15,22-24,29,33,35-39,41-42,44-55H2,1-3H3;7,10,16,18-19,21,25,27-28,30,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-53H2,1-3H3;13,15,40H,6-12,14,16-39H2,1-5H3;16-19,40H,6-15,20-39H2,1-5H3/b10-7-,19-16-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-;10-7-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-;10-7-,19-16-,21-18-,28-25-,30-27-;15-13-;18-16-,19-17-/t;;;2*40-/m...11/s1.

What are the key properties of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 4204.42 g/mol, XLogP of 75.05, 218 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] octadecanoate;[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 158741663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).