2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C45H79NO9P+ — CID 156989519

About 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989519) has the molecular formula C45H79NO9P+ and a molecular weight of 809.10 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989519
• Molecular Formula: C45H79NO9P+
• Molecular Weight: 809.10 g/mol
• Exact Mass: 808.55
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C45H78NO9P/c1-6-8-10-12-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,18-19,23,25-27,29-31,35,42-43,47H,6-8,10,12-17,20-22,24,28,32-34,36-41H2,1-5H3/p+1/b11-9-,19-18-,27-23-,29-25-,30-26-,35-31+/t42?,43-/m1/s1
• InChIKey: QRYKFYRZJBQFQY-PHRYJCKMSA-O
• XLogP: 10.82
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.10
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989519) is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QRYKFYRZJBQFQY-PHRYJCKMSA-O. The full InChI is InChI=1S/C45H78NO9P/c1-6-8-10-12-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,18-19,23,25-27,29-31,35,42-43,47H,6-8,10,12-17,20-22,24,28,32-34,36-41H2,1-5H3/p+1/b11-9-,19-18-,27-23-,29-25-,30-26-,35-31+/t42?,43-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 809.10 g/mol, XLogP of 10.82, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).