[(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate

C44H77O9P — CID 156971646

About [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate

[(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate (PubChem CID 156971646) has the molecular formula C44H77O9P and a molecular weight of 781.06 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
• PubChem CID: 156971646
• Molecular Formula: C44H77O9P
• Molecular Weight: 781.06 g/mol
• Exact Mass: 780.53
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
• SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C44H77O9P/c1-4-5-28-34-41(45)35-30-25-21-17-13-11-15-19-23-27-32-37-44(47)53-42(39-52-54(48,49)50)38-51-43(46)36-31-26-22-18-14-10-8-6-7-9-12-16-20-24-29-33-40(2)3/h11,13,19,21,23,25,30,35,40,42H,4-10,12,14-18,20,22,24,26-29,31-34,36-39H2,1-3H3,(H2,48,49,50)/b13-11-,23-19-,25-21-,35-30+/t42-/m1/s1
• InChIKey: LECZPVJDJXTONI-JSODFQHESA-N
• XLogP: 12.16
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.06
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', '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,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate (CID 156971646) is [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate is CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?

The InChIKey is LECZPVJDJXTONI-JSODFQHESA-N. The full InChI is InChI=1S/C44H77O9P/c1-4-5-28-34-41(45)35-30-25-21-17-13-11-15-19-23-27-32-37-44(47)53-42(39-52-54(48,49)50)38-51-43(46)36-31-26-22-18-14-10-8-6-7-9-12-16-20-24-29-33-40(2)3/h11,13,19,21,23,25,30,35,40,42H,4-10,12,14-18,20,22,24,26-29,31-34,36-39H2,1-3H3,(H2,48,49,50)/b13-11-,23-19-,25-21-,35-30+/t42-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?

[(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate has a molecular weight of 781.06 g/mol, XLogP of 12.16, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate is sourced from PubChem (CID 156971646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).