[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate

C49H85O9P — CID 156969705

About [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate

[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate (PubChem CID 156969705) has the molecular formula C49H85O9P and a molecular weight of 849.18 g/mol. Its IUPAC name is [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• PubChem CID: 156969705
• Molecular Formula: C49H85O9P
• Molecular Weight: 849.18 g/mol
• Exact Mass: 848.59
• IUPAC Name: [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C49H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)56-44-47(45-57-59(53,54)55)58-49(52)43-42-46(50)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,38,40,46-47,50H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37,39,41-45H2,1-2H3,(H2,53,54,55)/b8-6-,14-12-,20-18-,30-28-,36-34-,40-38-/t46?,47-/m1/s1
• InChIKey: YARSSHGIFRTKRW-RDIIUSHPSA-N
• XLogP: 13.60
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.18
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The IUPAC name of [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate (CID 156969705) is [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

What is the SMILES notation for [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The canonical SMILES for [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The InChIKey is YARSSHGIFRTKRW-RDIIUSHPSA-N. The full InChI is InChI=1S/C49H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)56-44-47(45-57-59(53,54)55)58-49(52)43-42-46(50)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,38,40,46-47,50H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37,39,41-45H2,1-2H3,(H2,53,54,55)/b8-6-,14-12-,20-18-,30-28-,36-34-,40-38-/t46?,47-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate has a molecular weight of 849.18 g/mol, XLogP of 13.60, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate is sourced from PubChem (CID 156969705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).