[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C48H75O10P — CID 134755375

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134755375) has the molecular formula C48H75O10P and a molecular weight of 843.09 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134755375
• Molecular Formula: C48H75O10P
• Molecular Weight: 843.09 g/mol
• Exact Mass: 842.51
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b7-5+,13-11+,14-12+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+,36-34+/t45-,46+/m0/s1
• InChIKey: OJQXZYUQNOHGMR-VFYJTUGRSA-N
• XLogP: 11.55
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134755375) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is OJQXZYUQNOHGMR-VFYJTUGRSA-N. The full InChI is InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b7-5+,13-11+,14-12+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+,36-34+/t45-,46+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 843.09 g/mol, XLogP of 11.55, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134755375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).