[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate

C44H87O10P — CID 131823274

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 131823274) has the molecular formula C44H87O10P and a molecular weight of 807.14 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• PubChem CID: 131823274
• Molecular Formula: C44H87O10P
• Molecular Weight: 807.14 g/mol
• Exact Mass: 806.60
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C44H87O10P/c1-5-39(3)31-27-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-26-30-34-44(48)54-42(38-53-55(49,50)52-36-41(46)35-45)37-51-43(47)33-29-25-22-21-24-28-32-40(4)6-2/h39-42,45-46H,5-38H2,1-4H3,(H,49,50)/t39?,40?,41-,42+/m0/s1
• InChIKey: GZTZKAZFAUTVMJ-IXDDWDRSSA-N
• XLogP: 11.94
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.14
LogP ≤ 5	11.94
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 131823274) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The InChIKey is GZTZKAZFAUTVMJ-IXDDWDRSSA-N. The full InChI is InChI=1S/C44H87O10P/c1-5-39(3)31-27-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-26-30-34-44(48)54-42(38-53-55(49,50)52-36-41(46)35-45)37-51-43(47)33-29-25-22-21-24-28-32-40(4)6-2/h39-42,45-46H,5-38H2,1-4H3,(H,49,50)/t39?,40?,41-,42+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 807.14 g/mol, XLogP of 11.94, 42 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-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131823274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).