2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C43H79NO9P+ — CID 156989359

About 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989359) has the molecular formula C43H79NO9P+ and a molecular weight of 785.08 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989359
• Molecular Formula: C43H79NO9P+
• Molecular Weight: 785.08 g/mol
• Exact Mass: 784.55
• IUPAC Name: 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C43H78NO9P/c1-6-8-10-12-14-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44(3,4)5)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-15-13-11-9-7-2/h15,19,23,25,27-28,39-41H,6-14,16-18,20-22,24,26,29-38H2,1-5H3/p+1/b19-15-,27-23-,28-25-/t39-,40?,41?/m1/s1
• InChIKey: FQBAXSRQXMRTHC-PPWPOVGFSA-O
• XLogP: 10.73
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• 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	10.73
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)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989359) is 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FQBAXSRQXMRTHC-PPWPOVGFSA-O. The full InChI is InChI=1S/C43H78NO9P/c1-6-8-10-12-14-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44(3,4)5)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-15-13-11-9-7-2/h15,19,23,25,27-28,39-41H,6-14,16-18,20-22,24,26,29-38H2,1-5H3/p+1/b19-15-,27-23-,28-25-/t39-,40?,41?/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 785.08 g/mol, XLogP of 10.73, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).