2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H85NO10P+ — CID 156995905

About 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995905) has the molecular formula C50H85NO10P+ and a molecular weight of 891.20 g/mol. Its IUPAC name is 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995905
• Molecular Formula: C50H85NO10P+
• Molecular Weight: 891.20 g/mol
• Exact Mass: 890.59
• IUPAC Name: 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H84NO10P/c1-8-10-28-35-47-43(3)44(4)48(61-47)36-30-25-21-18-19-22-26-31-37-49(53)57-41-46(42-59-62(55,56)58-40-39-51(5,6)7)60-50(54)38-32-27-23-17-15-13-12-14-16-20-24-29-34-45(52)33-11-9-2/h11-13,16-17,20,23-24,29,33,45-46,52H,8-10,14-15,18-19,21-22,25-28,30-32,34-42H2,1-7H3/p+1/b13-12-,20-16-,23-17-,29-24+,33-11-/t45?,46-/m1/s1
• InChIKey: ZTFKWQDRZLFCMD-ZIMVLKPKSA-O
• XLogP: 11.87
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.20
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995905) is 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZTFKWQDRZLFCMD-ZIMVLKPKSA-O. The full InChI is InChI=1S/C50H84NO10P/c1-8-10-28-35-47-43(3)44(4)48(61-47)36-30-25-21-18-19-22-26-31-37-49(53)57-41-46(42-59-62(55,56)58-40-39-51(5,6)7)60-50(54)38-32-27-23-17-15-13-12-14-16-20-24-29-34-45(52)33-11-9-2/h11-13,16-17,20,23-24,29,33,45-46,52H,8-10,14-15,18-19,21-22,25-28,30-32,34-42H2,1-7H3/p+1/b13-12-,20-16-,23-17-,29-24+,33-11-/t45?,46-/m1/s1.

What are the key properties of 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 891.20 g/mol, XLogP of 11.87, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).