[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H82NO10P — CID 156995604

About [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995604) has the molecular formula C48H82NO10P and a molecular weight of 864.15 g/mol. Its IUPAC name is [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995604
• Molecular Formula: C48H82NO10P
• Molecular Weight: 864.15 g/mol
• Exact Mass: 863.57
• IUPAC Name: [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H82NO10P/c1-8-10-26-32-43(50)33-27-22-18-14-12-11-13-15-21-25-30-36-48(52)58-44(40-57-60(53,54)56-38-37-49(5,6)7)39-55-47(51)35-29-24-20-17-16-19-23-28-34-46-42(4)41(3)45(59-46)31-9-2/h11-12,15,18,21-22,27,33,43-44,50H,8-10,13-14,16-17,19-20,23-26,28-32,34-40H2,1-7H3/b12-11-,21-15-,22-18-,33-27+/t43-,44+/m0/s1
• InChIKey: UBGYPTYLVKOLBI-DGNYWPOBSA-N
• XLogP: 10.68
• TPSA: 144.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.15
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
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 [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995604) is [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\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 [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UBGYPTYLVKOLBI-DGNYWPOBSA-N. The full InChI is InChI=1S/C48H82NO10P/c1-8-10-26-32-43(50)33-27-22-18-14-12-11-13-15-21-25-30-36-48(52)58-44(40-57-60(53,54)56-38-37-49(5,6)7)39-55-47(51)35-29-24-20-17-16-19-23-28-34-46-42(4)41(3)45(59-46)31-9-2/h11-12,15,18,21-22,27,33,43-44,50H,8-10,13-14,16-17,19-20,23-26,28-32,34-40H2,1-7H3/b12-11-,21-15-,22-18-,33-27+/t43-,44+/m0/s1.

What are the key properties of [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 864.15 g/mol, XLogP of 10.68, 37 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).