2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C42H73NO11P+ — CID 156989293

About 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989293) has the molecular formula C42H73NO11P+ and a molecular weight of 799.02 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989293
• Molecular Formula: C42H73NO11P+
• Molecular Weight: 799.02 g/mol
• Exact Mass: 798.49
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C42H72NO11P/c1-6-8-10-11-12-13-14-15-16-21-25-31-42(48)54-38(36-53-55(49,50)52-34-33-43(3,4)5)35-51-41(47)32-26-30-40(46)39(45)29-24-20-18-17-19-23-28-37(44)27-22-9-7-2/h9,11-12,17-20,22-24,28-29,37-40,44-46H,6-8,10,13-16,21,25-27,30-36H2,1-5H3/p+1/b12-11-,19-17+,20-18-,22-9-,28-23+,29-24-/t37-,38-,39+,40+/m1/s1
• InChIKey: XDHOYYMGSWNMJF-BGTFBZRESA-O
• XLogP: 7.59
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.02
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
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 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989293) is 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XDHOYYMGSWNMJF-BGTFBZRESA-O. The full InChI is InChI=1S/C42H72NO11P/c1-6-8-10-11-12-13-14-15-16-21-25-31-42(48)54-38(36-53-55(49,50)52-34-33-43(3,4)5)35-51-41(47)32-26-30-40(46)39(45)29-24-20-18-17-19-23-28-37(44)27-22-9-7-2/h9,11-12,17-20,22-24,28-29,37-40,44-46H,6-8,10,13-16,21,25-27,30-36H2,1-5H3/p+1/b12-11-,19-17+,20-18-,22-9-,28-23+,29-24-/t37-,38-,39+,40+/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 799.02 g/mol, XLogP of 7.59, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).