[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate

C43H75O9P — CID 156968075

About [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate

[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate (PubChem CID 156968075) has the molecular formula C43H75O9P and a molecular weight of 767.04 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 156968075
• Molecular Formula: C43H75O9P
• Molecular Weight: 767.04 g/mol
• Exact Mass: 766.51
• IUPAC Name: [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H75O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-43(45)51-39(38-50-53(46,47)48)37-49-42(44)36-32-34-41-40(52-41)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,22,24,28,30,39-41H,3-11,13,15-16,19-21,23,25-27,29,31-38H2,1-2H3,(H2,46,47,48)/b14-12-,18-17-,24-22-,30-28-/t39-,40?,41?/m1/s1
• InChIKey: FXAYUUDJZFZKKF-HYUZSAJCSA-N
• XLogP: 11.73
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.04
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate (CID 156968075) is [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate?

The InChIKey is FXAYUUDJZFZKKF-HYUZSAJCSA-N. The full InChI is InChI=1S/C43H75O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-43(45)51-39(38-50-53(46,47)48)37-49-42(44)36-32-34-41-40(52-41)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,22,24,28,30,39-41H,3-11,13,15-16,19-21,23,25-27,29,31-38H2,1-2H3,(H2,46,47,48)/b14-12-,18-17-,24-22-,30-28-/t39-,40?,41?/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate?

[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate has a molecular weight of 767.04 g/mol, XLogP of 11.73, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 156968075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).