[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate

C87H170O17P2 — CID 131781527

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131781527) has the molecular formula C87H170O17P2 and a molecular weight of 1550.25 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate
• PubChem CID: 131781527
• Molecular Formula: C87H170O17P2
• Molecular Weight: 1550.25 g/mol
• Exact Mass: 1549.19
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C87H170O17P2/c1-9-79(7)65-57-49-41-35-29-23-18-20-26-32-38-44-54-62-69-86(91)103-82(73-97-84(89)67-59-51-42-36-30-24-19-17-22-28-34-40-48-56-64-78(5)6)75-101-105(93,94)99-71-81(88)72-100-106(95,96)102-76-83(74-98-85(90)68-60-52-46-45-50-58-66-80(8)10-2)104-87(92)70-61-53-43-37-31-25-16-14-12-11-13-15-21-27-33-39-47-55-63-77(3)4/h77-83,88H,9-76H2,1-8H3,(H,93,94)(H,95,96)/t79?,80?,81-,82-,83-/m1/s1
• InChIKey: IKPXLDQBENJXDS-AXZBDZRPSA-N
• XLogP: 26.33
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 84
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.25
LogP ≤ 5	26.33
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-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131781527) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The InChIKey is IKPXLDQBENJXDS-AXZBDZRPSA-N. The full InChI is InChI=1S/C87H170O17P2/c1-9-79(7)65-57-49-41-35-29-23-18-20-26-32-38-44-54-62-69-86(91)103-82(73-97-84(89)67-59-51-42-36-30-24-19-17-22-28-34-40-48-56-64-78(5)6)75-101-105(93,94)99-71-81(88)72-100-106(95,96)102-76-83(74-98-85(90)68-60-52-46-45-50-58-66-80(8)10-2)104-87(92)70-61-53-43-37-31-25-16-14-12-11-13-15-21-27-33-39-47-55-63-77(3)4/h77-83,88H,9-76H2,1-8H3,(H,93,94)(H,95,96)/t79?,80?,81-,82-,83-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 1550.25 g/mol, XLogP of 26.33, 84 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-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131781527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).