[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate

C49H91O11P — CID 156974387

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate (PubChem CID 156974387) has the molecular formula C49H91O11P and a molecular weight of 887.23 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate
• PubChem CID: 156974387
• Molecular Formula: C49H91O11P
• Molecular Weight: 887.23 g/mol
• Exact Mass: 886.63
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C49H91O11P/c1-4-6-30-36-45(51)37-32-27-23-19-17-21-25-29-34-39-49(54)60-47(43-59-61(55,56)58-41-46(52)40-50)42-57-48(53)38-33-28-24-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-44(3)5-2/h6,23,27,30,32,37,44-47,50-52H,4-5,7-22,24-26,28-29,31,33-36,38-43H2,1-3H3,(H,55,56)/b27-23+,30-6+,37-32+/t44?,45?,46-,47+/m0/s1
• InChIKey: KZMRCKIKFAYXIJ-IRNZFTTHSA-N
• XLogP: 12.34
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.23
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	4
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate (CID 156974387) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate?

The InChIKey is KZMRCKIKFAYXIJ-IRNZFTTHSA-N. The full InChI is InChI=1S/C49H91O11P/c1-4-6-30-36-45(51)37-32-27-23-19-17-21-25-29-34-39-49(54)60-47(43-59-61(55,56)58-41-46(52)40-50)42-57-48(53)38-33-28-24-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-44(3)5-2/h6,23,27,30,32,37,44-47,50-52H,4-5,7-22,24-26,28-29,31,33-36,38-43H2,1-3H3,(H,55,56)/b27-23+,30-6+,37-32+/t44?,45?,46-,47+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 887.23 g/mol, XLogP of 12.34, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 156974387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).