[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate

C88H172O17P2 — CID 131795747

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131795747) has the molecular formula C88H172O17P2 and a molecular weight of 1564.27 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate
• PubChem CID: 131795747
• Molecular Formula: C88H172O17P2
• Molecular Weight: 1564.27 g/mol
• Exact Mass: 1563.21
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(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/C88H172O17P2/c1-78(2)64-56-48-40-34-28-22-16-11-9-10-12-19-26-32-38-44-54-62-70-87(92)104-83(74-98-85(90)68-60-52-43-37-31-25-21-15-18-24-30-36-42-50-58-66-80(5)6)76-102-106(94,95)100-72-82(89)73-101-107(96,97)103-77-84(75-99-86(91)69-61-53-47-46-51-59-67-81(7)8)105-88(93)71-63-55-45-39-33-27-20-14-13-17-23-29-35-41-49-57-65-79(3)4/h78-84,89H,9-77H2,1-8H3,(H,94,95)(H,96,97)/t82?,83-,84-/m1/s1
• InChIKey: SOZAXHLUFSDIRI-SWWVBSRSSA-N
• XLogP: 26.72
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 85
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.27
LogP ≤ 5	26.72
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)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131795747) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(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)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The InChIKey is SOZAXHLUFSDIRI-SWWVBSRSSA-N. The full InChI is InChI=1S/C88H172O17P2/c1-78(2)64-56-48-40-34-28-22-16-11-9-10-12-19-26-32-38-44-54-62-70-87(92)104-83(74-98-85(90)68-60-52-43-37-31-25-21-15-18-24-30-36-42-50-58-66-80(5)6)76-102-106(94,95)100-72-82(89)73-101-107(96,97)103-77-84(75-99-86(91)69-61-53-47-46-51-59-67-81(7)8)105-88(93)71-63-55-45-39-33-27-20-14-13-17-23-29-35-41-49-57-65-79(3)4/h78-84,89H,9-77H2,1-8H3,(H,94,95)(H,96,97)/t82?,83-,84-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 1564.27 g/mol, XLogP of 26.72, 85 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)-2-(20-methylhenicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131795747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).