[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C44H75O11P — CID 156972733

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156972733) has the molecular formula C44H75O11P and a molecular weight of 811.05 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156972733
• Molecular Formula: C44H75O11P
• Molecular Weight: 811.05 g/mol
• Exact Mass: 810.50
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C44H75O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-33-40(46)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24-25,27,29,32,40-42,45-47H,3-10,12,14-16,20,23,26,28,30-31,33-39H2,1-2H3,(H,50,51)/b13-11-,18-17-,21-19+,24-22-,27-25+,32-29+/t40?,41-,42+/m0/s1
• InChIKey: LEXWEAWSAMQPDL-UOOLCARQSA-N
• XLogP: 9.86
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.05
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	4
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': '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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156972733) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is LEXWEAWSAMQPDL-UOOLCARQSA-N. The full InChI is InChI=1S/C44H75O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-33-40(46)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24-25,27,29,32,40-42,45-47H,3-10,12,14-16,20,23,26,28,30-31,33-39H2,1-2H3,(H,50,51)/b13-11-,18-17-,21-19+,24-22-,27-25+,32-29+/t40?,41-,42+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 811.05 g/mol, XLogP of 9.86, 38 rotatable bonds, 4 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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156972733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).