[(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate

C47H85O10P — CID 156971842

About [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate

[(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate (PubChem CID 156971842) has the molecular formula C47H85O10P and a molecular weight of 841.16 g/mol. Its IUPAC name is [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate
• PubChem CID: 156971842
• Molecular Formula: C47H85O10P
• Molecular Weight: 841.16 g/mol
• Exact Mass: 840.59
• IUPAC Name: [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H85O10P/c1-4-5-6-7-23-28-34-43(48)35-29-25-26-30-36-44(49)37-32-39-46(50)55-40-45(41-56-58(52,53)54)57-47(51)38-31-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-27-33-42(2)3/h23,25-26,28-30,35-36,42-45,48-49H,4-22,24,27,31-34,37-41H2,1-3H3,(H2,52,53,54)/b26-25+,28-23-,35-29+,36-30-/t43-,44-,45-/m1/s1
• InChIKey: JEQJRVXSYMATKC-UFCKVPKXSA-N
• XLogP: 12.10
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.16
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate (CID 156971842) is [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

The InChIKey is JEQJRVXSYMATKC-UFCKVPKXSA-N. The full InChI is InChI=1S/C47H85O10P/c1-4-5-6-7-23-28-34-43(48)35-29-25-26-30-36-44(49)37-32-39-46(50)55-40-45(41-56-58(52,53)54)57-47(51)38-31-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-27-33-42(2)3/h23,25-26,28-30,35-36,42-45,48-49H,4-22,24,27,31-34,37-41H2,1-3H3,(H2,52,53,54)/b26-25+,28-23-,35-29+,36-30-/t43-,44-,45-/m1/s1.

What are the key properties of [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

[(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate has a molecular weight of 841.16 g/mol, XLogP of 12.10, 41 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 156971842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).