2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H77NO9P+ — CID 156989115

About 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989115) has the molecular formula C44H77NO9P+ and a molecular weight of 795.07 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989115
• Molecular Formula: C44H77NO9P+
• Molecular Weight: 795.07 g/mol
• Exact Mass: 794.53
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-15-14-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h9,15,17-19,24-25,27-29,40-42H,6-8,10-14,16,20-23,26,30-39H2,1-5H3/p+1/b18-15-,19-17-,27-24-,28-9-,29-25-/t40-,41?,42?/m1/s1
• InChIKey: XSMHNBNTCRXBRA-RMAFRVTFSA-O
• XLogP: 10.67
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.07
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989115) is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XSMHNBNTCRXBRA-RMAFRVTFSA-O. The full InChI is InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-15-14-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h9,15,17-19,24-25,27-29,40-42H,6-8,10-14,16,20-23,26,30-39H2,1-5H3/p+1/b18-15-,19-17-,27-24-,28-9-,29-25-/t40-,41?,42?/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 795.07 g/mol, XLogP of 10.67, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).