[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate

C50H95O10P — CID 134750613

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate (PubChem CID 134750613) has the molecular formula C50H95O10P and a molecular weight of 887.27 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134750613
• Molecular Formula: C50H95O10P
• Molecular Weight: 887.27 g/mol
• Exact Mass: 886.67
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-50(54)60-48(46-59-61(55,56)58-44-47(52)43-51)45-57-49(53)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h14,16,18,27,47-48,51-52H,3-13,15,17,19-26,28-46H2,1-2H3,(H,55,56)/b16-14+,27-18+/t47-,48+/m0/s1
• InChIKey: MSKBNSQAQWLQQJ-UCJWMVJZSA-N
• XLogP: 14.12
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.27
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate (CID 134750613) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate?

The InChIKey is MSKBNSQAQWLQQJ-UCJWMVJZSA-N. The full InChI is InChI=1S/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-50(54)60-48(46-59-61(55,56)58-44-47(52)43-51)45-57-49(53)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h14,16,18,27,47-48,51-52H,3-13,15,17,19-26,28-46H2,1-2H3,(H,55,56)/b16-14+,27-18+/t47-,48+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate has a molecular weight of 887.27 g/mol, XLogP of 14.12, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134750613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).