[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H88NO10P — CID 156993774

About [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156993774) has the molecular formula C50H88NO10P and a molecular weight of 894.22 g/mol. Its IUPAC name is [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156993774
• Molecular Formula: C50H88NO10P
• Molecular Weight: 894.22 g/mol
• Exact Mass: 893.61
• IUPAC Name: [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C50H88NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34-40-49(54)58-44-48(45-60-62(56,57)59-43-42-51(3,4)5)61-50(55)41-35-39-47(53)38-33-30-29-32-37-46(52)36-31-27-13-11-9-7-2/h14-15,17-18,27,29-33,37-38,46-48,52-53H,6-13,16,19-26,28,34-36,39-45H2,1-5H3/b15-14-,18-17-,30-29+,31-27-,37-32+,38-33-/t46-,47-,48+/m0/s1
• InChIKey: RBWCXAOAUVVVHI-NBUORZLHSA-N
• XLogP: 11.11
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.22
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156993774) is [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RBWCXAOAUVVVHI-NBUORZLHSA-N. The full InChI is InChI=1S/C50H88NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34-40-49(54)58-44-48(45-60-62(56,57)59-43-42-51(3,4)5)61-50(55)41-35-39-47(53)38-33-30-29-32-37-46(52)36-31-27-13-11-9-7-2/h14-15,17-18,27,29-33,37-38,46-48,52-53H,6-13,16,19-26,28,34-36,39-45H2,1-5H3/b15-14-,18-17-,30-29+,31-27-,37-32+,38-33-/t46-,47-,48+/m0/s1.

What are the key properties of [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 894.22 g/mol, XLogP of 11.11, 42 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156993774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).