[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate

C46H79O10P — CID 162822345

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate (PubChem CID 162822345) has the molecular formula C46H79O10P and a molecular weight of 823.10 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 162822345
• Molecular Formula: C46H79O10P
• Molecular Weight: 823.10 g/mol
• Exact Mass: 822.54
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/t43-,44+/m0/s1
• InChIKey: JKAAWGKTGRIKRC-JCGOJSMZSA-N
• XLogP: 11.67
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.10
LogP ≤ 5	11.67
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-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate (CID 162822345) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate is CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The InChIKey is JKAAWGKTGRIKRC-JCGOJSMZSA-N. The full InChI is InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/t43-,44+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate has a molecular weight of 823.10 g/mol, XLogP of 11.67, 40 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-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 162822345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).