[(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

C49H83O10P — CID 156969818

About [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156969818) has the molecular formula C49H83O10P and a molecular weight of 863.17 g/mol. Its IUPAC name is [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 156969818
• Molecular Formula: C49H83O10P
• Molecular Weight: 863.17 g/mol
• Exact Mass: 862.57
• IUPAC Name: [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• 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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C49H83O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-36-42-49(53)59-47(44-58-60(54,55)56)43-57-48(52)41-35-27-25-24-26-32-38-46(51)40-34-30-29-33-39-45(50)37-31-6-4-2/h6,12-13,25-27,29-34,39-40,45-47,50-51H,3-5,7-11,14-24,28,35-38,41-44H2,1-2H3,(H2,54,55,56)/b13-12-,27-25-,30-29-,31-6-,32-26-,39-33+,40-34+/t45-,46+,47-/m1/s1
• InChIKey: MISVXLFHBBTUMV-ZNQDSRKSSA-N
• XLogP: 12.35
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.17
LogP ≤ 5	12.35
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-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156969818) is [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate 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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is MISVXLFHBBTUMV-ZNQDSRKSSA-N. The full InChI is InChI=1S/C49H83O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-36-42-49(53)59-47(44-58-60(54,55)56)43-57-48(52)41-35-27-25-24-26-32-38-46(51)40-34-30-29-33-39-45(50)37-31-6-4-2/h6,12-13,25-27,29-34,39-40,45-47,50-51H,3-5,7-11,14-24,28,35-38,41-44H2,1-2H3,(H2,54,55,56)/b13-12-,27-25-,30-29-,31-6-,32-26-,39-33+,40-34+/t45-,46+,47-/m1/s1.

What are the key properties of [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 863.17 g/mol, XLogP of 12.35, 41 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156969818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).