2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H83NO10P+ — CID 156996429

About 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996429) has the molecular formula C48H83NO10P+ and a molecular weight of 865.16 g/mol. Its IUPAC name is 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996429
• Molecular Formula: C48H83NO10P+
• Molecular Weight: 865.16 g/mol
• Exact Mass: 864.57
• IUPAC Name: 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C
• InChI: InChI=1S/C48H82NO10P/c1-8-10-26-33-45-41(3)42(4)46(59-45)34-28-23-20-21-25-30-36-48(52)58-44(40-57-60(53,54)56-38-37-49(5,6)7)39-55-47(51)35-29-24-19-17-15-13-11-12-14-16-18-22-27-32-43(50)31-9-2/h11,13-14,16-17,19,22,27,43-44,50H,8-10,12,15,18,20-21,23-26,28-40H2,1-7H3/p+1/b13-11-,16-14-,19-17-,27-22-/t43?,44-/m1/s1
• InChIKey: DRMAXIKKKGZAOA-QFCULOHDSA-O
• XLogP: 11.31
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.16
LogP ≤ 5	11.31
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996429) is 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C.

What is the InChIKey of 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DRMAXIKKKGZAOA-QFCULOHDSA-O. The full InChI is InChI=1S/C48H82NO10P/c1-8-10-26-33-45-41(3)42(4)46(59-45)34-28-23-20-21-25-30-36-48(52)58-44(40-57-60(53,54)56-38-37-49(5,6)7)39-55-47(51)35-29-24-19-17-15-13-11-12-14-16-18-22-27-32-43(50)31-9-2/h11,13-14,16-17,19,22,27,43-44,50H,8-10,12,15,18,20-21,23-26,28-40H2,1-7H3/p+1/b13-11-,16-14-,19-17-,27-22-/t43?,44-/m1/s1.

What are the key properties of 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 865.16 g/mol, XLogP of 11.31, 37 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).