2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C48H85NO9P+ — CID 156991933

About 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156991933) has the molecular formula C48H85NO9P+ and a molecular weight of 851.18 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156991933
• Molecular Formula: C48H85NO9P+
• Molecular Weight: 851.18 g/mol
• Exact Mass: 850.60
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=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(=O)CCCCC
• InChI: InChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-28-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-29-26-23-20-21-24-27-30-34-38-45(50)37-33-9-7-2/h15-16,20-21,26-27,29-30,34,38,46H,6-14,17-19,22-25,28,31-33,35-37,39-44H2,1-5H3/p+1/b16-15-,21-20-,29-26-,30-27-,38-34+/t46-/m1/s1
• InChIKey: YJKSGRCPKXDMDU-VMORSUOASA-O
• XLogP: 12.42
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.18
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156991933) is 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCC(=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(=O)CCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YJKSGRCPKXDMDU-VMORSUOASA-O. The full InChI is InChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-25-28-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-29-26-23-20-21-24-27-30-34-38-45(50)37-33-9-7-2/h15-16,20-21,26-27,29-30,34,38,46H,6-14,17-19,22-25,28,31-33,35-37,39-44H2,1-5H3/p+1/b16-15-,21-20-,29-26-,30-27-,38-34+/t46-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 851.18 g/mol, XLogP of 12.42, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156991933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).