2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H91NO10P+ — CID 156996017

About 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996017) has the molecular formula C52H91NO10P+ and a molecular weight of 921.27 g/mol. Its IUPAC name is 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996017
• Molecular Formula: C52H91NO10P+
• Molecular Weight: 921.27 g/mol
• Exact Mass: 920.64
• IUPAC Name: 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C
• InChI: InChI=1S/C52H90NO10P/c1-8-10-30-37-49-45(3)46(4)50(63-49)38-32-27-23-19-16-17-21-25-29-34-40-52(56)62-48(44-61-64(57,58)60-42-41-53(5,6)7)43-59-51(55)39-33-28-24-20-15-13-12-14-18-22-26-31-36-47(54)35-11-9-2/h12-13,18,20,22,24,31,36,47-48,54H,8-11,14-17,19,21,23,25-30,32-35,37-44H2,1-7H3/p+1/b13-12-,22-18-,24-20-,36-31-/t47-,48+/m0/s1
• InChIKey: MIAGMGSOILVCOM-VKSQYLMPSA-O
• XLogP: 12.87
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.27
LogP ≤ 5	12.87
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996017) is 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C.

What is the InChIKey of 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MIAGMGSOILVCOM-VKSQYLMPSA-O. The full InChI is InChI=1S/C52H90NO10P/c1-8-10-30-37-49-45(3)46(4)50(63-49)38-32-27-23-19-16-17-21-25-29-34-40-52(56)62-48(44-61-64(57,58)60-42-41-53(5,6)7)43-59-51(55)39-33-28-24-20-15-13-12-14-18-22-26-31-36-47(54)35-11-9-2/h12-13,18,20,22,24,31,36,47-48,54H,8-11,14-17,19,21,23,25-30,32-35,37-44H2,1-7H3/p+1/b13-12-,22-18-,24-20-,36-31-/t47-,48+/m0/s1.

What are the key properties of 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 921.27 g/mol, XLogP of 12.87, 41 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).