[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate

C80H156O17P2 — CID 131793639

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131793639) has the molecular formula C80H156O17P2 and a molecular weight of 1452.06 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate
• PubChem CID: 131793639
• Molecular Formula: C80H156O17P2
• Molecular Weight: 1452.06 g/mol
• Exact Mass: 1451.08
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C80H156O17P2/c1-70(2)56-48-40-32-27-23-19-15-11-9-10-12-18-22-26-30-36-46-54-62-79(84)96-75(66-90-77(82)60-52-44-35-29-25-21-17-14-13-16-20-24-28-33-41-49-57-71(3)4)68-94-98(86,87)92-64-74(81)65-93-99(88,89)95-69-76(67-91-78(83)61-53-45-39-38-43-51-59-73(7)8)97-80(85)63-55-47-37-31-34-42-50-58-72(5)6/h70-76,81H,9-69H2,1-8H3,(H,86,87)(H,88,89)/t74-,75-,76-/m1/s1
• InChIKey: HWEQCDPKLOWLSM-VELVNKBWSA-N
• XLogP: 23.60
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 77
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.06
LogP ≤ 5	23.60
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)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131793639) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The InChIKey is HWEQCDPKLOWLSM-VELVNKBWSA-N. The full InChI is InChI=1S/C80H156O17P2/c1-70(2)56-48-40-32-27-23-19-15-11-9-10-12-18-22-26-30-36-46-54-62-79(84)96-75(66-90-77(82)60-52-44-35-29-25-21-17-14-13-16-20-24-28-33-41-49-57-71(3)4)68-94-98(86,87)92-64-74(81)65-93-99(88,89)95-69-76(67-91-78(83)61-53-45-39-38-43-51-59-73(7)8)97-80(85)63-55-47-37-31-34-42-50-58-72(5)6/h70-76,81H,9-69H2,1-8H3,(H,86,87)(H,88,89)/t74-,75-,76-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 1452.06 g/mol, XLogP of 23.60, 77 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131793639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).