[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate

C80H156O17P2 — CID 156939159

About [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate

[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate (PubChem CID 156939159) has the molecular formula C80H156O17P2 and a molecular weight of 1452.06 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
• PubChem CID: 156939159
• Molecular Formula: C80H156O17P2
• Molecular Weight: 1452.06 g/mol
• Exact Mass: 1451.08
• IUPAC Name: [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C80H156O17P2/c1-8-12-13-14-15-16-17-22-30-35-40-49-56-63-80(85)97-76(68-91-78(83)62-55-48-43-42-46-53-60-73(7)11-4)70-95-99(88,89)93-66-74(81)65-92-98(86,87)94-69-75(96-79(84)64-57-50-41-36-31-26-21-19-24-28-33-38-45-52-59-72(6)10-3)67-90-77(82)61-54-47-39-34-29-25-20-18-23-27-32-37-44-51-58-71(5)9-2/h71-76,81H,8-70H2,1-7H3,(H,86,87)(H,88,89)/t71?,72?,73?,74-,75-,76-/m1/s1
• InChIKey: UNMURXHADISDGZ-YSIVCQSASA-N
• XLogP: 23.75
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.06
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?

The IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate (CID 156939159) is [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?

The canonical SMILES for [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?

The InChIKey is UNMURXHADISDGZ-YSIVCQSASA-N. The full InChI is InChI=1S/C80H156O17P2/c1-8-12-13-14-15-16-17-22-30-35-40-49-56-63-80(85)97-76(68-91-78(83)62-55-48-43-42-46-53-60-73(7)11-4)70-95-99(88,89)93-66-74(81)65-92-98(86,87)94-69-75(96-79(84)64-57-50-41-36-31-26-21-19-24-28-33-38-45-52-59-72(6)10-3)67-90-77(82)61-54-47-39-34-29-25-20-18-23-27-32-37-44-51-58-71(5)9-2/h71-76,81H,8-70H2,1-7H3,(H,86,87)(H,88,89)/t71?,72?,73?,74-,75-,76-/m1/s1.

What are the key properties of [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate?

[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 1452.06 g/mol, XLogP of 23.75, 78 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 156939159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).