[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H84NO11P — CID 156996488

About [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996488) has the molecular formula C48H84NO11P and a molecular weight of 882.17 g/mol. Its IUPAC name is [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996488
• Molecular Formula: C48H84NO11P
• Molecular Weight: 882.17 g/mol
• Exact Mass: 881.58
• IUPAC Name: [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C
• InChI: InChI=1S/C48H84NO11P/c1-8-10-12-13-14-15-16-17-18-19-22-26-30-43(50)44(51)31-29-35-47(52)56-38-42(39-58-61(54,55)57-37-36-49(5,6)7)59-48(53)34-28-24-21-20-23-27-33-46-41(4)40(3)45(60-46)32-25-11-9-2/h14-15,17-18,22,26,42-44,50-51H,8-13,16,19-21,23-25,27-39H2,1-7H3/b15-14-,18-17-,26-22-/t42-,43?,44?/m1/s1
• InChIKey: LBTKAMGKBCCQJS-MRVJGHRGSA-N
• XLogP: 9.88
• TPSA: 164.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.17
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996488) is [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C.

What is the InChIKey of [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LBTKAMGKBCCQJS-MRVJGHRGSA-N. The full InChI is InChI=1S/C48H84NO11P/c1-8-10-12-13-14-15-16-17-18-19-22-26-30-43(50)44(51)31-29-35-47(52)56-38-42(39-58-61(54,55)57-37-36-49(5,6)7)59-48(53)34-28-24-21-20-23-27-33-46-41(4)40(3)45(60-46)32-25-11-9-2/h14-15,17-18,22,26,42-44,50-51H,8-13,16,19-21,23-25,27-39H2,1-7H3/b15-14-,18-17-,26-22-/t42-,43?,44?/m1/s1.

What are the key properties of [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 882.17 g/mol, XLogP of 9.88, 38 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).