[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate

C42H75O11P — CID 156971908

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate (PubChem CID 156971908) has the molecular formula C42H75O11P and a molecular weight of 787.02 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 156971908
• Molecular Formula: C42H75O11P
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.50
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H75O11P/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-32-42(46)52-38(36-51-54(47,48)50-34-37(44)33-43)35-49-41(45)31-27-24-23-26-30-40-39(53-40)29-25-21-19-17-12-10-8-6-4-2/h12,17,21,23,25-26,37-40,43-44H,3-11,13-16,18-20,22,24,27-36H2,1-2H3,(H,47,48)/b17-12-,25-21-,26-23-/t37-,38+,39?,40?/m0/s1
• InChIKey: XHDLEXLJTHRCAC-XOMJASIKSA-N
• XLogP: 9.77
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
LogP ≤ 5	9.77
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-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate (CID 156971908) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate?

The InChIKey is XHDLEXLJTHRCAC-XOMJASIKSA-N. The full InChI is InChI=1S/C42H75O11P/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-32-42(46)52-38(36-51-54(47,48)50-34-37(44)33-43)35-49-41(45)31-27-24-23-26-30-40-39(53-40)29-25-21-19-17-12-10-8-6-4-2/h12,17,21,23,25-26,37-40,43-44H,3-11,13-16,18-20,22,24,27-36H2,1-2H3,(H,47,48)/b17-12-,25-21-,26-23-/t37-,38+,39?,40?/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate has a molecular weight of 787.02 g/mol, XLogP of 9.77, 38 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-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 156971908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).