2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H91NO10P+ — CID 156996003

About 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996003) has the molecular formula C52H91NO10P+ and a molecular weight of 921.27 g/mol. Its IUPAC name is 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996003
• Molecular Formula: C52H91NO10P+
• Molecular Weight: 921.27 g/mol
• Exact Mass: 920.64
• IUPAC Name: 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O)c(C)c1C
• InChI: InChI=1S/C52H90NO10P/c1-8-9-31-37-49-46(3)47(4)50(63-49)38-33-28-24-20-17-18-21-25-29-34-39-51(55)59-43-48(44-61-64(57,58)60-42-41-53(5,6)7)62-52(56)40-35-30-26-22-16-14-12-10-11-13-15-19-23-27-32-36-45(2)54/h11-14,19,22-23,26,45,48,54H,8-10,15-18,20-21,24-25,27-44H2,1-7H3/p+1/b13-11-,14-12-,23-19-,26-22-/t45-,48+/m0/s1
• InChIKey: MPLUIAWTJWLNJD-YJLBZBABSA-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)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996003) is 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O)c(C)c1C.

What is the InChIKey of 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MPLUIAWTJWLNJD-YJLBZBABSA-O. The full InChI is InChI=1S/C52H90NO10P/c1-8-9-31-37-49-46(3)47(4)50(63-49)38-33-28-24-20-17-18-21-25-29-34-39-51(55)59-43-48(44-61-64(57,58)60-42-41-53(5,6)7)62-52(56)40-35-30-26-22-16-14-12-10-11-13-15-19-23-27-32-36-45(2)54/h11-14,19,22-23,26,45,48,54H,8-10,15-18,20-21,24-25,27-44H2,1-7H3/p+1/b13-11-,14-12-,23-19-,26-22-/t45-,48+/m0/s1.

What are the key properties of 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-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)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).