[(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

C45H71O8P — CID 134733660

About [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

[(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (PubChem CID 134733660) has the molecular formula C45H71O8P and a molecular weight of 771.03 g/mol. Its IUPAC name is [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 134733660
• Molecular Formula: C45H71O8P
• Molecular Weight: 771.03 g/mol
• Exact Mass: 770.49
• IUPAC Name: [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C45H71O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,43H,3-5,7,9-10,15-16,21,23,26,29,32,34-42H2,1-2H3,(H2,48,49,50)/b8-6+,13-11+,14-12+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+/t43-/m1/s1
• InChIKey: GTPWQZFQXQWPBX-AUQXIRAOSA-N
• XLogP: 12.40
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.03
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (CID 134733660) is [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The InChIKey is GTPWQZFQXQWPBX-AUQXIRAOSA-N. The full InChI is InChI=1S/C45H71O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,43H,3-5,7,9-10,15-16,21,23,26,29,32,34-42H2,1-2H3,(H2,48,49,50)/b8-6+,13-11+,14-12+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+/t43-/m1/s1.

What are the key properties of [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

[(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate has a molecular weight of 771.03 g/mol, XLogP of 12.40, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 134733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).