[(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C43H71O8P — CID 134775643

About [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134775643) has the molecular formula C43H71O8P and a molecular weight of 747.01 g/mol. Its IUPAC name is [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134775643
• Molecular Formula: C43H71O8P
• Molecular Weight: 747.01 g/mol
• Exact Mass: 746.49
• IUPAC Name: [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C=C/CCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-19,21-23,26,28,32,34,41H,3-10,12,15,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b13-11+,16-14+,19-17+,22-21+,23-18+,28-26+,34-32+/t41-/m1/s1
• InChIKey: WFPZBLNQSQVAML-HGBBSQKESA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134775643) is [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C=C/CCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is WFPZBLNQSQVAML-HGBBSQKESA-N. The full InChI is InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-19,21-23,26,28,32,34,41H,3-10,12,15,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b13-11+,16-14+,19-17+,22-21+,23-18+,28-26+,34-32+/t41-/m1/s1.

What are the key properties of [(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate 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-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134775643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).