[(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate

C52H92O15P2 — CID 156979346

About [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate

[(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate (PubChem CID 156979346) has the molecular formula C52H92O15P2 and a molecular weight of 1019.24 g/mol. Its IUPAC name is [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate
• PubChem CID: 156979346
• Molecular Formula: C52H92O15P2
• Molecular Weight: 1019.24 g/mol
• Exact Mass: 1018.59
• IUPAC Name: [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C52H92O15P2/c1-4-5-28-36-47(53)37-30-24-20-18-21-25-31-38-48(54)39-32-27-34-41-52(57)67-50(45-66-69(61,62)65-43-49(55)42-64-68(58,59)60)44-63-51(56)40-33-26-22-17-15-13-11-9-7-6-8-10-12-14-16-19-23-29-35-46(2)3/h5,20-21,24-25,28,30-32,37-39,46-50,53-55H,4,6-19,22-23,26-27,29,33-36,40-45H2,1-3H3,(H,61,62)(H2,58,59,60)/b24-20-,25-21-,28-5-,37-30+,38-31+,39-32-/t47-,48-,49-,50+/m0/s1
• InChIKey: DWLFYOMPHANOJG-AEGYUUMTSA-N
• XLogP: 11.92
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.24
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate (CID 156979346) is [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate?

The InChIKey is DWLFYOMPHANOJG-AEGYUUMTSA-N. The full InChI is InChI=1S/C52H92O15P2/c1-4-5-28-36-47(53)37-30-24-20-18-21-25-31-38-48(54)39-32-27-34-41-52(57)67-50(45-66-69(61,62)65-43-49(55)42-64-68(58,59)60)44-63-51(56)40-33-26-22-17-15-13-11-9-7-6-8-10-12-14-16-19-23-29-35-46(2)3/h5,20-21,24-25,28,30-32,37-39,46-50,53-55H,4,6-19,22-23,26-27,29,33-36,40-45H2,1-3H3,(H,61,62)(H2,58,59,60)/b24-20-,25-21-,28-5-,37-30+,38-31+,39-32-/t47-,48-,49-,50+/m0/s1.

What are the key properties of [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate?

[(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate has a molecular weight of 1019.24 g/mol, XLogP of 11.92, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 156979346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).