[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate

C50H92O14P2 — CID 156979293

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate (PubChem CID 156979293) has the molecular formula C50H92O14P2 and a molecular weight of 979.22 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate
• PubChem CID: 156979293
• Molecular Formula: C50H92O14P2
• Molecular Weight: 979.22 g/mol
• Exact Mass: 978.60
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate
• SMILES: CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C50H92O14P2/c1-4-5-37-46(51)38-33-29-25-21-17-14-15-18-22-26-30-34-39-49(53)60-43-48(44-63-66(58,59)62-42-47(52)41-61-65(55,56)57)64-50(54)40-35-31-27-23-19-13-11-9-7-6-8-10-12-16-20-24-28-32-36-45(2)3/h14-15,21-22,25-26,33,38,45-48,51-52H,4-13,16-20,23-24,27-32,34-37,39-44H2,1-3H3,(H,58,59)(H2,55,56,57)/b15-14-,25-21-,26-22-,38-33-/t46-,47-,48+/m0/s1
• InChIKey: QLYAROXRUOOTFJ-WDAURCBSSA-N
• XLogP: 12.62
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.22
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate (CID 156979293) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate is CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate?

The InChIKey is QLYAROXRUOOTFJ-WDAURCBSSA-N. The full InChI is InChI=1S/C50H92O14P2/c1-4-5-37-46(51)38-33-29-25-21-17-14-15-18-22-26-30-34-39-49(53)60-43-48(44-63-66(58,59)62-42-47(52)41-61-65(55,56)57)64-50(54)40-35-31-27-23-19-13-11-9-7-6-8-10-12-16-20-24-28-32-36-45(2)3/h14-15,21-22,25-26,33,38,45-48,51-52H,4-13,16-20,23-24,27-32,34-37,39-44H2,1-3H3,(H,58,59)(H2,55,56,57)/b15-14-,25-21-,26-22-,38-33-/t46-,47-,48+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate has a molecular weight of 979.22 g/mol, XLogP of 12.62, 47 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 156979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).