2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H79NO10P+ — CID 156996751

About 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996751) has the molecular formula C44H79NO10P+ and a molecular weight of 813.09 g/mol. Its IUPAC name is 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996751
• Molecular Formula: C44H79NO10P+
• Molecular Weight: 813.09 g/mol
• Exact Mass: 812.54
• IUPAC Name: 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]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)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H78NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-28-36-52-38-41(39-54-56(50,51)53-37-35-45(3,4)5)55-44(49)34-29-33-43(48)42(47)32-27-23-20-19-22-26-31-40(46)30-25-9-7-2/h9,19-20,22-23,25-28,31-32,36,40-43,46-48H,6-8,10-18,21,24,29-30,33-35,37-39H2,1-5H3/p+1/b22-19+,23-20-,25-9-,31-26+,32-27-,36-28+/t40-,41+,42+,43+/m0/s1
• InChIKey: GMMWNSSSUINJFW-LGPSYSGTSA-O
• XLogP: 9.19
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.09
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996751) is 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]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)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GMMWNSSSUINJFW-LGPSYSGTSA-O. The full InChI is InChI=1S/C44H78NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-28-36-52-38-41(39-54-56(50,51)53-37-35-45(3,4)5)55-44(49)34-29-33-43(48)42(47)32-27-23-20-19-22-26-31-40(46)30-25-9-7-2/h9,19-20,22-23,25-28,31-32,36,40-43,46-48H,6-8,10-18,21,24,29-30,33-35,37-39H2,1-5H3/p+1/b22-19+,23-20-,25-9-,31-26+,32-27-,36-28+/t40-,41+,42+,43+/m0/s1.

What are the key properties of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 813.09 g/mol, XLogP of 9.19, 37 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).