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

C46H83O10P — CID 134741619

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

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134741619) has the molecular formula C46H83O10P and a molecular weight of 827.13 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134741619
• Molecular Formula: C46H83O10P
• Molecular Weight: 827.13 g/mol
• Exact Mass: 826.57
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (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)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h18-19,21-22,24,26,29,31,43-44,47-48H,3-17,20,23,25,27-28,30,32-42H2,1-2H3,(H,51,52)/b19-18+,22-21+,26-24+,31-29+/t43-,44+/m1/s1
• InChIKey: JNPBWEUMAZXHKR-CIIBAOPISA-N
• XLogP: 12.12
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.13
LogP ≤ 5	12.12
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 [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134741619) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

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

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (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)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is JNPBWEUMAZXHKR-CIIBAOPISA-N. The full InChI is InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h18-19,21-22,24,26,29,31,43-44,47-48H,3-17,20,23,25,27-28,30,32-42H2,1-2H3,(H,51,52)/b19-18+,22-21+,26-24+,31-29+/t43-,44+/m1/s1.

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

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 827.13 g/mol, XLogP of 12.12, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134741619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).