2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H53NO9P+ — CID 156995409

About 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995409) has the molecular formula C30H53NO9P+ and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995409
• Molecular Formula: C30H53NO9P+
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.35
• IUPAC Name: 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C30H52NO9P/c1-6-7-8-9-10-11-12-14-17-20-28(33)21-18-15-13-16-19-22-30(34)40-29(25-37-27(2)32)26-39-41(35,36)38-24-23-31(3,4)5/h10-11,13-15,17-18,21,28-29,33H,6-9,12,16,19-20,22-26H2,1-5H3/p+1/b11-10-,15-13+,17-14-,21-18-/t28?,29-/m1/s1
• InChIKey: KORXVEAPLCETKJ-SHDLUFRQSA-O
• XLogP: 5.42
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.42
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995409) is 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KORXVEAPLCETKJ-SHDLUFRQSA-O. The full InChI is InChI=1S/C30H52NO9P/c1-6-7-8-9-10-11-12-14-17-20-28(33)21-18-15-13-16-19-22-30(34)40-29(25-37-27(2)32)26-39-41(35,36)38-24-23-31(3,4)5/h10-11,13-15,17-18,21,28-29,33H,6-9,12,16,19-20,22-26H2,1-5H3/p+1/b11-10-,15-13+,17-14-,21-18-/t28?,29-/m1/s1.

What are the key properties of 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 602.73 g/mol, XLogP of 5.42, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-acetyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).