2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C43H79NO9P+ — CID 156989397

About 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989397) has the molecular formula C43H79NO9P+ and a molecular weight of 785.08 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989397
• Molecular Formula: C43H79NO9P+
• Molecular Weight: 785.08 g/mol
• Exact Mass: 784.55
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C43H78NO9P/c1-6-8-10-12-14-15-16-17-18-23-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44(3,4)5)38-50-42(46)34-30-26-22-20-19-21-25-29-33-40(45)32-28-24-13-11-9-7-2/h20-22,24-25,28-29,33,40-41,45H,6-19,23,26-27,30-32,34-39H2,1-5H3/p+1/b22-20-,25-21-,28-24-,33-29+/t40-,41-/m1/s1
• InChIKey: KVDWLLDXDWILHO-PZVTYUMQSA-O
• XLogP: 10.49
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.08
LogP ≤ 5	10.49
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,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989397) is 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=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,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KVDWLLDXDWILHO-PZVTYUMQSA-O. The full InChI is InChI=1S/C43H78NO9P/c1-6-8-10-12-14-15-16-17-18-23-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44(3,4)5)38-50-42(46)34-30-26-22-20-19-21-25-29-33-40(45)32-28-24-13-11-9-7-2/h20-22,24-25,28-29,33,40-41,45H,6-19,23,26-27,30-32,34-39H2,1-5H3/p+1/b22-20-,25-21-,28-24-,33-29+/t40-,41-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 785.08 g/mol, XLogP of 10.49, 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,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).