[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate

C50H87O10P — CID 156970647

About [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate

[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate (PubChem CID 156970647) has the molecular formula C50H87O10P and a molecular weight of 879.21 g/mol. Its IUPAC name is [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
• PubChem CID: 156970647
• Molecular Formula: C50H87O10P
• Molecular Weight: 879.21 g/mol
• Exact Mass: 878.60
• IUPAC Name: [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
• InChI: InChI=1S/C50H87O10P/c1-4-6-29-37-46(51)39-32-27-28-33-40-47(52)38-31-24-21-22-26-35-42-50(54)60-48(44-59-61(55,56)57)43-58-49(53)41-34-25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-30-36-45(3)5-2/h6,22,24,26-29,31-33,39-40,45-48,51-52H,4-5,7-21,23,25,30,34-38,41-44H2,1-3H3,(H2,55,56,57)/b26-22-,28-27-,29-6-,31-24-,39-32+,40-33+/t45?,46-,47+,48+/m0/s1
• InChIKey: CHSBCKJJSLSBLZ-ZGRXHFBISA-N
• XLogP: 12.82
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.21
LogP ≤ 5	12.82
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)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate (CID 156970647) is [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate is CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The InChIKey is CHSBCKJJSLSBLZ-ZGRXHFBISA-N. The full InChI is InChI=1S/C50H87O10P/c1-4-6-29-37-46(51)39-32-27-28-33-40-47(52)38-31-24-21-22-26-35-42-50(54)60-48(44-59-61(55,56)57)43-58-49(53)41-34-25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-30-36-45(3)5-2/h6,22,24,26-29,31-33,39-40,45-48,51-52H,4-5,7-21,23,25,30,34-38,41-44H2,1-3H3,(H2,55,56,57)/b26-22-,28-27-,29-6-,31-24-,39-32+,40-33+/t45?,46-,47+,48+/m0/s1.

What are the key properties of [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate has a molecular weight of 879.21 g/mol, XLogP of 12.82, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 156970647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).