[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C44H75O12P — CID 156974884

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 156974884) has the molecular formula C44H75O12P and a molecular weight of 827.05 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 156974884
• Molecular Formula: C44H75O12P
• Molecular Weight: 827.05 g/mol
• Exact Mass: 826.50
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C44H75O12P/c1-4-5-20-28-39(46)29-22-16-12-10-13-17-23-30-40(47)31-24-19-26-33-44(50)56-42(37-55-57(51,52)54-35-41(48)34-45)36-53-43(49)32-25-18-14-9-7-6-8-11-15-21-27-38(2)3/h5,12-13,16-17,20,22-24,29-31,38-42,45-48H,4,6-11,14-15,18-19,21,25-28,32-37H2,1-3H3,(H,51,52)/b16-12-,17-13-,20-5-,29-22+,30-23+,31-24-/t39-,40-,41-,42+/m0/s1
• InChIKey: CFURSHAZKKMJFF-AAKCSLIUSA-N
• XLogP: 8.68
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.05
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 156974884) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is CFURSHAZKKMJFF-AAKCSLIUSA-N. The full InChI is InChI=1S/C44H75O12P/c1-4-5-20-28-39(46)29-22-16-12-10-13-17-23-30-40(47)31-24-19-26-33-44(50)56-42(37-55-57(51,52)54-35-41(48)34-45)36-53-43(49)32-25-18-14-9-7-6-8-11-15-21-27-38(2)3/h5,12-13,16-17,20,22-24,29-31,38-42,45-48H,4,6-11,14-15,18-19,21,25-28,32-37H2,1-3H3,(H,51,52)/b16-12-,17-13-,20-5-,29-22+,30-23+,31-24-/t39-,40-,41-,42+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 827.05 g/mol, XLogP of 8.68, 37 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 156974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).