2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C48H85NO8P+ — CID 156996971

About 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996971) has the molecular formula C48H85NO8P+ and a molecular weight of 835.18 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996971
• Molecular Formula: C48H85NO8P+
• Molecular Weight: 835.18 g/mol
• Exact Mass: 834.60
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)39-40-48(51)57-47(45-56-58(52,53)55-43-41-49(3,4)5)44-54-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,36-38,42,46-47,50H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35,39-41,43-45H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,34-32-,38-36-,42-37+/t46?,47-/m1/s1
• InChIKey: IKRSOUGPKINTCS-LAMGEGGQSA-O
• XLogP: 12.59
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.18
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156996971) is 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is IKRSOUGPKINTCS-LAMGEGGQSA-O. The full InChI is InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)39-40-48(51)57-47(45-56-58(52,53)55-43-41-49(3,4)5)44-54-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,36-38,42,46-47,50H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35,39-41,43-45H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,34-32-,38-36-,42-37+/t46?,47-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 835.18 g/mol, XLogP of 12.59, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).