[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C48H81O10P — CID 134773733

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134773733) has the molecular formula C48H81O10P and a molecular weight of 849.14 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134773733
• Molecular Formula: C48H81O10P
• Molecular Weight: 849.14 g/mol
• Exact Mass: 848.56
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (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)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,27,29,33,35,45-46,49-50H,3-4,6,8-10,12,15,18,20-21,23,25-26,28,30-32,34,36-44H2,1-2H3,(H,53,54)/b7-5+,13-11+,16-14+,19-17+,24-22+,29-27+,35-33+/t45-,46+/m0/s1
• InChIKey: VOFBDPHZHAVSMF-RFHICUKNSA-N
• XLogP: 12.22
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.14
LogP ≤ 5	12.22
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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134773733) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (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)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is VOFBDPHZHAVSMF-RFHICUKNSA-N. The full InChI is InChI=1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,27,29,33,35,45-46,49-50H,3-4,6,8-10,12,15,18,20-21,23,25-26,28,30-32,34,36-44H2,1-2H3,(H,53,54)/b7-5+,13-11+,16-14+,19-17+,24-22+,29-27+,35-33+/t45-,46+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 849.14 g/mol, XLogP of 12.22, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134773733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).