[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate

C47H86O14P2 — CID 156979082

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate (PubChem CID 156979082) has the molecular formula C47H86O14P2 and a molecular weight of 937.14 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate
• PubChem CID: 156979082
• Molecular Formula: C47H86O14P2
• Molecular Weight: 937.14 g/mol
• Exact Mass: 936.55
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate
• SMILES: CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C47H86O14P2/c1-4-33-43(48)35-30-26-22-18-14-10-8-12-16-20-24-28-32-37-47(51)61-45(41-60-63(55,56)59-39-44(49)38-58-62(52,53)54)40-57-46(50)36-31-27-23-19-15-11-7-5-6-9-13-17-21-25-29-34-42(2)3/h8,12,14,18,20,24,26,30,42-45,48-49H,4-7,9-11,13,15-17,19,21-23,25,27-29,31-41H2,1-3H3,(H,55,56)(H2,52,53,54)/b12-8-,18-14-,24-20-,30-26-/t43?,44-,45+/m0/s1
• InChIKey: MLUJOPICPADWCT-SUKCJOHESA-N
• XLogP: 11.45
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.14
LogP ≤ 5	11.45
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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate (CID 156979082) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate is CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

The InChIKey is MLUJOPICPADWCT-SUKCJOHESA-N. The full InChI is InChI=1S/C47H86O14P2/c1-4-33-43(48)35-30-26-22-18-14-10-8-12-16-20-24-28-32-37-47(51)61-45(41-60-63(55,56)59-39-44(49)38-58-62(52,53)54)40-57-46(50)36-31-27-23-19-15-11-7-5-6-9-13-17-21-25-29-34-42(2)3/h8,12,14,18,20,24,26,30,42-45,48-49H,4-7,9-11,13,15-17,19,21-23,25,27-29,31-41H2,1-3H3,(H,55,56)(H2,52,53,54)/b12-8-,18-14-,24-20-,30-26-/t43?,44-,45+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate has a molecular weight of 937.14 g/mol, XLogP of 11.45, 44 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 19-methylicosanoate is sourced from PubChem (CID 156979082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).