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

C45H79NO9P+ — CID 156989513

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

2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989513) has the molecular formula C45H79NO9P+ and a molecular weight of 809.10 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989513
• Molecular Formula: C45H79NO9P+
• Molecular Weight: 809.10 g/mol
• Exact Mass: 808.55
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]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)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C45H78NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-42(47)36-37-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,28,30,32,34,42-43,47H,6-7,9,11-13,15,17-19,22,25-27,29,31,33,35-41H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,30-28-,34-32-/t42?,43-/m1/s1
• InChIKey: DNEOKCUBEHXLGW-YWYYGOADSA-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)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989513) is 2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]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)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.

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

The InChIKey is DNEOKCUBEHXLGW-YWYYGOADSA-O. The full InChI is InChI=1S/C45H78NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-42(47)36-37-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,28,30,32,34,42-43,47H,6-7,9,11-13,15,17-19,22,25-27,29,31,33,35-41H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,30-28-,34-32-/t42?,43-/m1/s1.

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

2-[hydroxy-[(2R)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-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)-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).