[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate

C47H86O14P2 — CID 156977945

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate (PubChem CID 156977945) 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,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate
• PubChem CID: 156977945
• 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,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C47H86O14P2/c1-4-6-28-34-43(48)35-30-25-21-17-13-11-15-19-23-27-32-37-47(51)61-45(41-60-63(55,56)59-39-44(49)38-58-62(52,53)54)40-57-46(50)36-31-26-22-18-14-10-8-7-9-12-16-20-24-29-33-42(3)5-2/h11,13,19,21,23,25,30,35,42-45,48-49H,4-10,12,14-18,20,22,24,26-29,31-34,36-41H2,1-3H3,(H,55,56)(H2,52,53,54)/b13-11-,23-19-,25-21-,35-30+/t42?,43-,44-,45+/m0/s1
• InChIKey: NUPCLDVNVRDKIA-BNCLJHMUSA-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'}, {'alert_name': 'polyene', '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,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate (CID 156977945) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)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,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate?

The InChIKey is NUPCLDVNVRDKIA-BNCLJHMUSA-N. The full InChI is InChI=1S/C47H86O14P2/c1-4-6-28-34-43(48)35-30-25-21-17-13-11-15-19-23-27-32-37-47(51)61-45(41-60-63(55,56)59-39-44(49)38-58-62(52,53)54)40-57-46(50)36-31-26-22-18-14-10-8-7-9-12-16-20-24-29-33-42(3)5-2/h11,13,19,21,23,25,30,35,42-45,48-49H,4-10,12,14-18,20,22,24,26-29,31-34,36-41H2,1-3H3,(H,55,56)(H2,52,53,54)/b13-11-,23-19-,25-21-,35-30+/t42?,43-,44-,45+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-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,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 18-methylicosanoate is sourced from PubChem (CID 156977945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).