[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C44H73O11P — CID 156973415

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 156973415) has the molecular formula C44H73O11P and a molecular weight of 809.03 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 156973415
• Molecular Formula: C44H73O11P
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.49
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C44H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-27-31-35-44(49)55-42(39-54-56(50,51)53-37-41(47)36-45)38-52-43(48)34-30-26-23-21-18-19-22-25-29-33-40(46)32-28-6-4-2/h5,7,9-10,12-13,15-16,22,25,29,33,41-42,45,47H,3-4,6,8,11,14,17-21,23-24,26-28,30-32,34-39H2,1-2H3,(H,50,51)/b7-5-,10-9-,13-12-,16-15-,25-22-,33-29+/t41-,42+/m0/s1
• InChIKey: QCKVKCFHYRTUNA-PZMNHSIFSA-N
• XLogP: 10.07
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 156973415) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is QCKVKCFHYRTUNA-PZMNHSIFSA-N. The full InChI is InChI=1S/C44H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-27-31-35-44(49)55-42(39-54-56(50,51)53-37-41(47)36-45)38-52-43(48)34-30-26-23-21-18-19-22-25-29-33-40(46)32-28-6-4-2/h5,7,9-10,12-13,15-16,22,25,29,33,41-42,45,47H,3-4,6,8,11,14,17-21,23-24,26-28,30-32,34-39H2,1-2H3,(H,50,51)/b7-5-,10-9-,13-12-,16-15-,25-22-,33-29+/t41-,42+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 809.03 g/mol, XLogP of 10.07, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156973415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).