[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate

C82H160O17P2 — CID 131795774

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate (PubChem CID 131795774) has the molecular formula C82H160O17P2 and a molecular weight of 1480.11 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
• PubChem CID: 131795774
• Molecular Formula: C82H160O17P2
• Molecular Weight: 1480.11 g/mol
• Exact Mass: 1479.11
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C82H160O17P2/c1-9-75(8)61-53-45-36-32-33-39-49-57-65-82(87)99-77(68-92-79(84)62-54-46-37-30-26-22-18-13-11-10-12-16-20-24-28-34-42-50-58-72(2)3)70-96-100(88,89)94-66-76(83)67-95-101(90,91)97-71-78(69-93-80(85)63-55-47-41-40-44-52-60-74(6)7)98-81(86)64-56-48-38-31-27-23-19-15-14-17-21-25-29-35-43-51-59-73(4)5/h72-78,83H,9-71H2,1-8H3,(H,88,89)(H,90,91)/t75?,76?,77-,78-/m1/s1
• InChIKey: LBRXMCNILUWYQU-NRIUTQCZSA-N
• XLogP: 24.38
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 79
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.11
LogP ≤ 5	24.38
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-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate (CID 131795774) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate.

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

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

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

The InChIKey is LBRXMCNILUWYQU-NRIUTQCZSA-N. The full InChI is InChI=1S/C82H160O17P2/c1-9-75(8)61-53-45-36-32-33-39-49-57-65-82(87)99-77(68-92-79(84)62-54-46-37-30-26-22-18-13-11-10-12-16-20-24-28-34-42-50-58-72(2)3)70-96-100(88,89)94-66-76(83)67-95-101(90,91)97-71-78(69-93-80(85)63-55-47-41-40-44-52-60-74(6)7)98-81(86)64-56-48-38-31-27-23-19-15-14-17-21-25-29-35-43-51-59-73(4)5/h72-78,83H,9-71H2,1-8H3,(H,88,89)(H,90,91)/t75?,76?,77-,78-/m1/s1.

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

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate has a molecular weight of 1480.11 g/mol, XLogP of 24.38, 79 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate is sourced from PubChem (CID 131795774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).