[(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate

C44H77O11P — CID 156971668

About [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate

[(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate (PubChem CID 156971668) has the molecular formula C44H77O11P and a molecular weight of 813.06 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate
• PubChem CID: 156971668
• Molecular Formula: C44H77O11P
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.52
• IUPAC Name: [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C44H77O11P/c1-4-5-23-30-39(45)31-25-20-17-18-21-26-32-41(46)42(47)33-28-35-44(49)55-40(37-54-56(50,51)52)36-53-43(48)34-27-22-16-14-12-10-8-6-7-9-11-13-15-19-24-29-38(2)3/h5,17-18,20-21,23,25-26,31-32,38-42,45-47H,4,6-16,19,22,24,27-30,33-37H2,1-3H3,(H2,50,51,52)/b20-17+,21-18-,23-5-,31-25+,32-26-/t39-,40+,41+,42+/m0/s1
• InChIKey: AEGOYPROYGUVKK-QCWRNEAESA-N
• XLogP: 9.67
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate (CID 156971668) is [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate is CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate?

The InChIKey is AEGOYPROYGUVKK-QCWRNEAESA-N. The full InChI is InChI=1S/C44H77O11P/c1-4-5-23-30-39(45)31-25-20-17-18-21-26-32-41(46)42(47)33-28-35-44(49)55-40(37-54-56(50,51)52)36-53-43(48)34-27-22-16-14-12-10-8-6-7-9-11-13-15-19-24-29-38(2)3/h5,17-18,20-21,23,25-26,31-32,38-42,45-47H,4,6-16,19,22,24,27-30,33-37H2,1-3H3,(H2,50,51,52)/b20-17+,21-18-,23-5-,31-25+,32-26-/t39-,40+,41+,42+/m0/s1.

What are the key properties of [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate?

[(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate has a molecular weight of 813.06 g/mol, XLogP of 9.67, 37 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 19-methylicosanoate is sourced from PubChem (CID 156971668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).