[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate

C40H79O10P — CID 131823320

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate (PubChem CID 131823320) has the molecular formula C40H79O10P and a molecular weight of 751.04 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate
• PubChem CID: 131823320
• Molecular Formula: C40H79O10P
• Molecular Weight: 751.04 g/mol
• Exact Mass: 750.54
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C40H79O10P/c1-35(2)27-23-19-15-12-10-8-6-5-7-9-11-13-17-22-26-30-40(44)50-38(34-49-51(45,46)48-32-37(42)31-41)33-47-39(43)29-25-21-18-14-16-20-24-28-36(3)4/h35-38,41-42H,5-34H2,1-4H3,(H,45,46)/t37-,38+/m0/s1
• InChIKey: IPPISMBIWLEDIQ-QPPIDDCLSA-N
• XLogP: 10.38
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.04
LogP ≤ 5	10.38
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-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate (CID 131823320) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

The InChIKey is IPPISMBIWLEDIQ-QPPIDDCLSA-N. The full InChI is InChI=1S/C40H79O10P/c1-35(2)27-23-19-15-12-10-8-6-5-7-9-11-13-17-22-26-30-40(44)50-38(34-49-51(45,46)48-32-37(42)31-41)33-47-39(43)29-25-21-18-14-16-20-24-28-36(3)4/h35-38,41-42H,5-34H2,1-4H3,(H,45,46)/t37-,38+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate has a molecular weight of 751.04 g/mol, XLogP of 10.38, 38 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-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 131823320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).