[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

C43H73O11P — CID 156968142

About [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 156968142) has the molecular formula C43H73O11P and a molecular weight of 797.02 g/mol. Its IUPAC name is [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 156968142
• Molecular Formula: C43H73O11P
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.49
• IUPAC Name: [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-42(47)52-36-39(37-53-55(49,50)51)54-43(48)35-29-33-41(46)40(45)32-27-23-21-20-22-26-31-38(44)30-25-6-4-2/h6,12-13,20-23,25-27,31-32,38-41,44-46H,3-5,7-11,14-19,24,28-30,33-37H2,1-2H3,(H2,49,50,51)/b13-12-,22-20+,23-21-,25-6-,31-26+,32-27-/t38-,39+,40+,41+/m0/s1
• InChIKey: SOFJFKRYSBSTIZ-MUKIEHNMSA-N
• XLogP: 9.20
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The IUPAC name of [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 156968142) is [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The InChIKey is SOFJFKRYSBSTIZ-MUKIEHNMSA-N. The full InChI is InChI=1S/C43H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-42(47)52-36-39(37-53-55(49,50)51)54-43(48)35-29-33-41(46)40(45)32-27-23-21-20-22-26-31-38(44)30-25-6-4-2/h6,12-13,20-23,25-27,31-32,38-41,44-46H,3-5,7-11,14-19,24,28-30,33-37H2,1-2H3,(H2,49,50,51)/b13-12-,22-20+,23-21-,25-6-,31-26+,32-27-/t38-,39+,40+,41+/m0/s1.

What are the key properties of [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 797.02 g/mol, XLogP of 9.20, 36 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 156968142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).