[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C44H77O11P — CID 156975073

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 156975073) has the molecular formula C44H77O11P and a molecular weight of 813.06 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 156975073
• Molecular Formula: C44H77O11P
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.52
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCC(=O)/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(C)C
• InChI: InChI=1S/C44H77O11P/c1-4-5-25-31-40(46)32-27-22-18-14-10-8-12-15-19-23-28-33-43(48)52-37-42(38-54-56(50,51)53-36-41(47)35-45)55-44(49)34-29-24-20-16-11-7-6-9-13-17-21-26-30-39(2)3/h8,10,15,18-19,22,27,32,39,41-42,45,47H,4-7,9,11-14,16-17,20-21,23-26,28-31,33-38H2,1-3H3,(H,50,51)/b10-8-,19-15-,22-18-,32-27+/t41-,42+/m0/s1
• InChIKey: BENKZHDWLOHPGM-HWJMTZAESA-N
• XLogP: 10.37
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 156975073) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCC(=O)/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(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is BENKZHDWLOHPGM-HWJMTZAESA-N. The full InChI is InChI=1S/C44H77O11P/c1-4-5-25-31-40(46)32-27-22-18-14-10-8-12-15-19-23-28-33-43(48)52-37-42(38-54-56(50,51)53-36-41(47)35-45)55-44(49)34-29-24-20-16-11-7-6-9-13-17-21-26-30-39(2)3/h8,10,15,18-19,22,27,32,39,41-42,45,47H,4-7,9,11-14,16-17,20-21,23-26,28-31,33-38H2,1-3H3,(H,50,51)/b10-8-,19-15-,22-18-,32-27+/t41-,42+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 813.06 g/mol, XLogP of 10.37, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156975073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).