[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C49H89O10P — CID 134751412

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134751412) has the molecular formula C49H89O10P and a molecular weight of 869.21 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134751412
• Molecular Formula: C49H89O10P
• Molecular Weight: 869.21 g/mol
• Exact Mass: 868.62
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C49H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h19,21,23-24,27,29,33,35,46-47,50-51H,3-18,20,22,25-26,28,30-32,34,36-45H2,1-2H3,(H,54,55)/b21-19+,24-23+,29-27+,35-33+/t46-,47+/m0/s1
• InChIKey: MZHPBHGEDZBSMP-LVYDRLSQSA-N
• XLogP: 13.29
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.21
LogP ≤ 5	13.29
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-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134751412) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is MZHPBHGEDZBSMP-LVYDRLSQSA-N. The full InChI is InChI=1S/C49H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h19,21,23-24,27,29,33,35,46-47,50-51H,3-18,20,22,25-26,28,30-32,34,36-45H2,1-2H3,(H,54,55)/b21-19+,24-23+,29-27+,35-33+/t46-,47+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 869.21 g/mol, XLogP of 13.29, 45 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-nonadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134751412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).