[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate

C89H174O17P2 — CID 131781058

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131781058) has the molecular formula C89H174O17P2 and a molecular weight of 1578.30 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate
• PubChem CID: 131781058
• Molecular Formula: C89H174O17P2
• Molecular Weight: 1578.30 g/mol
• Exact Mass: 1577.22
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C89H174O17P2/c1-9-82(8)68-60-52-44-36-30-24-17-12-10-11-13-18-25-31-37-45-53-61-69-86(91)99-75-84(105-88(93)72-64-56-47-39-33-27-21-20-23-29-35-42-50-58-66-80(4)5)77-103-107(95,96)101-73-83(90)74-102-108(97,98)104-78-85(76-100-87(92)70-62-54-48-40-43-51-59-67-81(6)7)106-89(94)71-63-55-46-38-32-26-19-15-14-16-22-28-34-41-49-57-65-79(2)3/h79-85,90H,9-78H2,1-8H3,(H,95,96)(H,97,98)/t82?,83?,84-,85-/m1/s1
• InChIKey: KCNQAYWXFIBZMX-ULCDJKNISA-N
• XLogP: 27.11
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 86
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.30
LogP ≤ 5	27.11
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)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate (CID 131781058) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate?

The InChIKey is KCNQAYWXFIBZMX-ULCDJKNISA-N. The full InChI is InChI=1S/C89H174O17P2/c1-9-82(8)68-60-52-44-36-30-24-17-12-10-11-13-18-25-31-37-45-53-61-69-86(91)99-75-84(105-88(93)72-64-56-47-39-33-27-21-20-23-29-35-42-50-58-66-80(4)5)77-103-107(95,96)101-73-83(90)74-102-108(97,98)104-78-85(76-100-87(92)70-62-54-48-40-43-51-59-67-81(6)7)106-89(94)71-63-55-46-38-32-26-19-15-14-16-22-28-34-41-49-57-65-79(2)3/h79-85,90H,9-78H2,1-8H3,(H,95,96)(H,97,98)/t82?,83?,84-,85-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate has a molecular weight of 1578.30 g/mol, XLogP of 27.11, 86 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)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131781058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).