[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate

C81H158O17P2 — CID 131796059

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131796059) has the molecular formula C81H158O17P2 and a molecular weight of 1466.09 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate
• PubChem CID: 131796059
• Molecular Formula: C81H158O17P2
• Molecular Weight: 1466.09 g/mol
• Exact Mass: 1465.10
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C81H158O17P2/c1-71(2)57-49-41-33-27-23-19-15-11-9-10-12-18-22-26-30-37-47-55-63-80(85)97-77(68-92-79(84)62-54-46-40-39-44-52-60-74(7)8)70-96-100(89,90)94-66-75(82)65-93-99(87,88)95-69-76(98-81(86)64-56-48-38-32-31-35-43-51-59-73(5)6)67-91-78(83)61-53-45-36-29-25-21-17-14-13-16-20-24-28-34-42-50-58-72(3)4/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1
• InChIKey: QMTZKEIPPIWNDB-GXYAQEMJSA-N
• XLogP: 23.99
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.09
LogP ≤ 5	23.99
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-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131796059) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The InChIKey is QMTZKEIPPIWNDB-GXYAQEMJSA-N. The full InChI is InChI=1S/C81H158O17P2/c1-71(2)57-49-41-33-27-23-19-15-11-9-10-12-18-22-26-30-37-47-55-63-80(85)97-77(68-92-79(84)62-54-46-40-39-44-52-60-74(7)8)70-96-100(89,90)94-66-75(82)65-93-99(87,88)95-69-76(98-81(86)64-56-48-38-32-31-35-43-51-59-73(5)6)67-91-78(83)61-53-45-36-29-25-21-17-14-13-16-20-24-28-34-42-50-58-72(3)4/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 1466.09 g/mol, XLogP of 23.99, 78 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131796059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).