2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H83NO9P+ — CID 156989995

About 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989995) has the molecular formula C45H83NO9P+ and a molecular weight of 813.13 g/mol. Its IUPAC name is 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989995
• Molecular Formula: C45H83NO9P+
• Molecular Weight: 813.13 g/mol
• Exact Mass: 812.58
• IUPAC Name: 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCC(=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\CC[C@H](O)CC
• InChI: InChI=1S/C45H82NO9P/c1-6-8-9-10-11-12-13-14-18-21-24-27-30-33-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-42(47)7-2/h16-17,19-20,25-26,28-29,42-43,47H,6-15,18,21-24,27,30-41H2,1-5H3/p+1/b19-16-,20-17-,28-25-,29-26-/t42-,43-/m1/s1
• InChIKey: ZAQQEKJZIPQIRK-ZFCVJDBESA-O
• XLogP: 11.27
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.13
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156989995) is 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC(=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\CC[C@H](O)CC.

What is the InChIKey of 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZAQQEKJZIPQIRK-ZFCVJDBESA-O. The full InChI is InChI=1S/C45H82NO9P/c1-6-8-9-10-11-12-13-14-18-21-24-27-30-33-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-42(47)7-2/h16-17,19-20,25-26,28-29,42-43,47H,6-15,18,21-24,27,30-41H2,1-5H3/p+1/b19-16-,20-17-,28-25-,29-26-/t42-,43-/m1/s1.

What are the key properties of 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 813.13 g/mol, XLogP of 11.27, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).