[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate

C44H77O11P — CID 156972222

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate (PubChem CID 156972222) has the molecular formula C44H77O11P and a molecular weight of 813.06 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 156972222
• Molecular Formula: C44H77O11P
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.52
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C44H77O11P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-44(48)54-40(38-53-56(49,50)52-36-39(46)35-45)37-51-43(47)34-30-32-42-41(55-42)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12-15,20,22,26,28,39-42,45-46H,3-11,16-19,21,23-25,27,29-38H2,1-2H3,(H,49,50)/b14-12-,15-13-,22-20-,28-26-/t39-,40+,41?,42?/m0/s1
• InChIKey: FYCKXEBLFOQSQE-GOKHUUNKSA-N
• XLogP: 10.32
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate (CID 156972222) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate.

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

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

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

The InChIKey is FYCKXEBLFOQSQE-GOKHUUNKSA-N. The full InChI is InChI=1S/C44H77O11P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-44(48)54-40(38-53-56(49,50)52-36-39(46)35-45)37-51-43(47)34-30-32-42-41(55-42)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12-15,20,22,26,28,39-42,45-46H,3-11,16-19,21,23-25,27,29-38H2,1-2H3,(H,49,50)/b14-12-,15-13-,22-20-,28-26-/t39-,40+,41?,42?/m0/s1.

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 813.06 g/mol, XLogP of 10.32, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 156972222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).