[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate

C47H85O10P — CID 156969701

About [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate

[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate (PubChem CID 156969701) has the molecular formula C47H85O10P and a molecular weight of 841.16 g/mol. Its IUPAC name is [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• PubChem CID: 156969701
• Molecular Formula: C47H85O10P
• Molecular Weight: 841.16 g/mol
• Exact Mass: 840.59
• IUPAC Name: [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC
• InChI: InChI=1S/C47H85O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-39-46(50)55-41-45(42-56-58(52,53)54)57-47(51)40-34-38-44(49)37-32-28-25-23-24-27-31-36-43(48)35-30-6-4-2/h24-25,27-28,31-32,36-37,43-45,48-49H,3-23,26,29-30,33-35,38-42H2,1-2H3,(H2,52,53,54)/b27-24-,28-25-,36-31+,37-32+/t43-,44-,45-/m1/s1
• InChIKey: ZVXQQFACRMMMPN-JIVFKGNFSA-N
• XLogP: 12.24
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.16
LogP ≤ 5	12.24
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The IUPAC name of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate (CID 156969701) is [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

What is the SMILES notation for [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The canonical SMILES for [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC.

What is the InChIKey of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The InChIKey is ZVXQQFACRMMMPN-JIVFKGNFSA-N. The full InChI is InChI=1S/C47H85O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-39-46(50)55-41-45(42-56-58(52,53)54)57-47(51)40-34-38-44(49)37-32-28-25-23-24-27-31-36-43(48)35-30-6-4-2/h24-25,27-28,31-32,36-37,43-45,48-49H,3-23,26,29-30,33-35,38-42H2,1-2H3,(H2,52,53,54)/b27-24-,28-25-,36-31+,37-32+/t43-,44-,45-/m1/s1.

What are the key properties of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate has a molecular weight of 841.16 g/mol, XLogP of 12.24, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate is sourced from PubChem (CID 156969701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).