[(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate

C47H86O15P2 — CID 156979145

About [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate

[(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate (PubChem CID 156979145) has the molecular formula C47H86O15P2 and a molecular weight of 953.14 g/mol. Its IUPAC name is [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate
• PubChem CID: 156979145
• Molecular Formula: C47H86O15P2
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.54
• IUPAC Name: [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H86O15P2/c1-4-5-6-7-8-9-10-17-20-23-26-29-33-44(49)45(50)34-31-36-46(51)58-39-43(40-61-64(56,57)60-38-42(48)37-59-63(53,54)55)62-47(52)35-30-27-24-21-18-15-13-11-12-14-16-19-22-25-28-32-41(2)3/h5-6,8-9,17,20,26,29,41-45,48-50H,4,7,10-16,18-19,21-25,27-28,30-40H2,1-3H3,(H,56,57)(H2,53,54,55)/b6-5-,9-8-,20-17-,29-26-/t42-,43+,44-,45-/m0/s1
• InChIKey: MWXBXBXZDIJHLS-GWSPMDPJSA-N
• XLogP: 10.42
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	10.42
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate (CID 156979145) is [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate?

The InChIKey is MWXBXBXZDIJHLS-GWSPMDPJSA-N. The full InChI is InChI=1S/C47H86O15P2/c1-4-5-6-7-8-9-10-17-20-23-26-29-33-44(49)45(50)34-31-36-46(51)58-39-43(40-61-64(56,57)60-38-42(48)37-59-63(53,54)55)62-47(52)35-30-27-24-21-18-15-13-11-12-14-16-19-22-25-28-32-41(2)3/h5-6,8-9,17,20,26,29,41-45,48-50H,4,7,10-16,18-19,21-25,27-28,30-40H2,1-3H3,(H,56,57)(H2,53,54,55)/b6-5-,9-8-,20-17-,29-26-/t42-,43+,44-,45-/m0/s1.

What are the key properties of [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate?

[(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate has a molecular weight of 953.14 g/mol, XLogP of 10.42, 44 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 156979145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).