[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate

C49H85O9P — CID 156971883

About [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate

[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate (PubChem CID 156971883) has the molecular formula C49H85O9P and a molecular weight of 849.18 g/mol. Its IUPAC name is [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate
• PubChem CID: 156971883
• Molecular Formula: C49H85O9P
• Molecular Weight: 849.18 g/mol
• Exact Mass: 848.59
• IUPAC Name: [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C49H85O9P/c1-4-5-6-7-8-9-10-17-21-24-27-30-34-39-46(50)40-35-32-37-42-49(52)58-47(44-57-59(53,54)55)43-56-48(51)41-36-31-28-25-22-19-16-14-12-11-13-15-18-20-23-26-29-33-38-45(2)3/h5-6,8-9,17,21,27,30,32,34-35,39,45-47,50H,4,7,10-16,18-20,22-26,28-29,31,33,36-38,40-44H2,1-3H3,(H2,53,54,55)/b6-5-,9-8-,21-17-,30-27-,35-32-,39-34-/t46?,47-/m1/s1
• InChIKey: OBNOCOJOKLNLBY-LRRZLJEZSA-N
• XLogP: 13.46
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.18
LogP ≤ 5	13.46
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-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate (CID 156971883) is [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

The InChIKey is OBNOCOJOKLNLBY-LRRZLJEZSA-N. The full InChI is InChI=1S/C49H85O9P/c1-4-5-6-7-8-9-10-17-21-24-27-30-34-39-46(50)40-35-32-37-42-49(52)58-47(44-57-59(53,54)55)43-56-48(51)41-36-31-28-25-22-19-16-14-12-11-13-15-18-20-23-26-29-33-38-45(2)3/h5-6,8-9,17,21,27,30,32,34-35,39,45-47,50H,4,7,10-16,18-20,22-26,28-29,31,33,36-38,40-44H2,1-3H3,(H2,53,54,55)/b6-5-,9-8-,21-17-,30-27-,35-32-,39-34-/t46?,47-/m1/s1.

What are the key properties of [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate has a molecular weight of 849.18 g/mol, XLogP of 13.46, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 156971883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).