[(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] 20-methylhenicosanoate

C48H88O14P2 — CID 156979189

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] 20-methylhenicosanoate

[(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] 20-methylhenicosanoate (PubChem CID 156979189) has the molecular formula C48H88O14P2 and a molecular weight of 951.17 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] 20-methylhenicosanoate.

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] 20-methylhenicosanoate
• PubChem CID: 156979189
• Molecular Formula: C48H88O14P2
• Molecular Weight: 951.17 g/mol
• Exact Mass: 950.56
• 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] 20-methylhenicosanoate
• 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)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C48H88O14P2/c1-4-5-35-44(49)36-31-27-23-19-15-12-13-16-20-24-28-32-37-47(51)58-41-46(42-61-64(56,57)60-40-45(50)39-59-63(53,54)55)62-48(52)38-33-29-25-21-17-11-9-7-6-8-10-14-18-22-26-30-34-43(2)3/h12-13,19-20,23-24,31,36,43-46,49-50H,4-11,14-18,21-22,25-30,32-35,37-42H2,1-3H3,(H,56,57)(H2,53,54,55)/b13-12-,23-19-,24-20-,36-31-/t44-,45-,46+/m0/s1
• InChIKey: BMVYSLYLQXFNGL-MOCDDUGASA-N
• XLogP: 11.84
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.17
LogP ≤ 5	11.84
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] 20-methylhenicosanoate?

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] 20-methylhenicosanoate (CID 156979189) 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] 20-methylhenicosanoate.

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] 20-methylhenicosanoate?

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] 20-methylhenicosanoate 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)CCCCCCCCCCCCCCCCCCC(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] 20-methylhenicosanoate?

The InChIKey is BMVYSLYLQXFNGL-MOCDDUGASA-N. The full InChI is InChI=1S/C48H88O14P2/c1-4-5-35-44(49)36-31-27-23-19-15-12-13-16-20-24-28-32-37-47(51)58-41-46(42-61-64(56,57)60-40-45(50)39-59-63(53,54)55)62-48(52)38-33-29-25-21-17-11-9-7-6-8-10-14-18-22-26-30-34-43(2)3/h12-13,19-20,23-24,31,36,43-46,49-50H,4-11,14-18,21-22,25-30,32-35,37-42H2,1-3H3,(H,56,57)(H2,53,54,55)/b13-12-,23-19-,24-20-,36-31-/t44-,45-,46+/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] 20-methylhenicosanoate?

[(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] 20-methylhenicosanoate has a molecular weight of 951.17 g/mol, XLogP of 11.84, 45 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] 20-methylhenicosanoate is sourced from PubChem (CID 156979189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).