2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H83NO11P+ — CID 156996571

About 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996571) has the molecular formula C50H83NO11P+ and a molecular weight of 905.18 g/mol. Its IUPAC name is 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996571
• Molecular Formula: C50H83NO11P+
• Molecular Weight: 905.18 g/mol
• Exact Mass: 904.57
• IUPAC Name: 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H82NO11P/c1-8-10-22-30-44(52)32-25-20-21-26-33-45(53)31-24-16-12-14-19-29-37-50(55)61-46(41-60-63(56,57)59-39-38-51(5,6)7)40-58-49(54)36-28-18-15-13-17-27-35-48-43(4)42(3)47(62-48)34-23-11-9-2/h10,14,16,19-22,24-26,32-33,44-46,52-53H,8-9,11-13,15,17-18,23,27-31,34-41H2,1-7H3/p+1/b19-14-,21-20-,22-10-,24-16-,32-25+,33-26+/t44-,45+,46+/m0/s1
• InChIKey: DJTLKIDOYXUIFV-PCPLIYDOSA-O
• XLogP: 10.62
• TPSA: 161.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.18
LogP ≤ 5	10.62
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996571) is 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DJTLKIDOYXUIFV-PCPLIYDOSA-O. The full InChI is InChI=1S/C50H82NO11P/c1-8-10-22-30-44(52)32-25-20-21-26-33-45(53)31-24-16-12-14-19-29-37-50(55)61-46(41-60-63(56,57)59-39-38-51(5,6)7)40-58-49(54)36-28-18-15-13-17-27-35-48-43(4)42(3)47(62-48)34-23-11-9-2/h10,14,16,19-22,24-26,32-33,44-46,52-53H,8-9,11-13,15,17-18,23,27-31,34-41H2,1-7H3/p+1/b19-14-,21-20-,22-10-,24-16-,32-25+,33-26+/t44-,45+,46+/m0/s1.

What are the key properties of 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 905.18 g/mol, XLogP of 10.62, 37 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).