[(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

C43H71O8P — CID 134747174

About [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

[(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134747174) has the molecular formula C43H71O8P and a molecular weight of 747.01 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] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134747174
• Molecular Formula: C43H71O8P
• Molecular Weight: 747.01 g/mol
• Exact Mass: 746.49
• IUPAC Name: [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• 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)CCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3,(H2,46,47,48)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,31-29+/t41-/m1/s1
• InChIKey: LMNYYYRYZRQCSB-HIJKTKMTSA-N
• XLogP: 12.07
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.01
LogP ≤ 5	12.07
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] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (CID 134747174) is [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate.

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] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate 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)CCCCCCCCC/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] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is LMNYYYRYZRQCSB-HIJKTKMTSA-N. The full InChI is InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3,(H2,46,47,48)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,31-29+/t41-/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] (11E,14E)-icosa-11,14-dienoate?

[(2R)-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 747.01 g/mol, XLogP of 12.07, 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] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134747174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).