2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H85NO11P+ — CID 156995657

About 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995657) has the molecular formula C48H85NO11P+ and a molecular weight of 883.18 g/mol. Its IUPAC name is 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995657
• Molecular Formula: C48H85NO11P+
• Molecular Weight: 883.18 g/mol
• Exact Mass: 882.59
• IUPAC Name: 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H84NO11P/c1-8-10-11-12-13-14-15-16-17-20-23-26-31-43(50)44(51)32-29-35-48(53)59-42(39-58-61(54,55)57-37-36-49(5,6)7)38-56-47(52)34-28-25-22-19-18-21-24-27-33-46-41(4)40(3)45(60-46)30-9-2/h13-14,16-17,23,26,42-44,50-51H,8-12,15,18-22,24-25,27-39H2,1-7H3/p+1/b14-13-,17-16-,26-23-/t42-,43?,44?/m1/s1
• InChIKey: XZQOLZQOLLTORR-BUVDWERUSA-O
• XLogP: 10.51
• TPSA: 161.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.18
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995657) is 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XZQOLZQOLLTORR-BUVDWERUSA-O. The full InChI is InChI=1S/C48H84NO11P/c1-8-10-11-12-13-14-15-16-17-20-23-26-31-43(50)44(51)32-29-35-48(53)59-42(39-58-61(54,55)57-37-36-49(5,6)7)38-56-47(52)34-28-25-22-19-18-21-24-27-33-46-41(4)40(3)45(60-46)30-9-2/h13-14,16-17,23,26,42-44,50-51H,8-12,15,18-22,24-25,27-39H2,1-7H3/p+1/b14-13-,17-16-,26-23-/t42-,43?,44?/m1/s1.

What are the key properties of 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 883.18 g/mol, XLogP of 10.51, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).