[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate

C80H156O17P2 — CID 156938736

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate (PubChem CID 156938736) has the molecular formula C80H156O17P2 and a molecular weight of 1452.06 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate
• PubChem CID: 156938736
• Molecular Formula: C80H156O17P2
• Molecular Weight: 1452.06 g/mol
• Exact Mass: 1451.08
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C80H156O17P2/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-40-49-56-63-79(84)96-75(67-90-77(82)61-54-47-39-33-30-27-25-24-26-29-32-37-44-51-58-71(5)9-2)69-94-98(86,87)92-65-74(81)66-93-99(88,89)95-70-76(68-91-78(83)62-55-48-43-42-46-53-60-73(7)11-4)97-80(85)64-57-50-41-36-35-38-45-52-59-72(6)10-3/h71-76,81H,8-70H2,1-7H3,(H,86,87)(H,88,89)/t71?,72?,73?,74-,75-,76-/m1/s1
• InChIKey: JXHPNQYNFDTBLX-YSIVCQSASA-N
• XLogP: 23.75
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.06
LogP ≤ 5	23.75
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)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate (CID 156938736) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate?

The InChIKey is JXHPNQYNFDTBLX-YSIVCQSASA-N. The full InChI is InChI=1S/C80H156O17P2/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-40-49-56-63-79(84)96-75(67-90-77(82)61-54-47-39-33-30-27-25-24-26-29-32-37-44-51-58-71(5)9-2)69-94-98(86,87)92-65-74(81)66-93-99(88,89)95-70-76(68-91-78(83)62-55-48-43-42-46-53-60-73(7)11-4)97-80(85)64-57-50-41-36-35-38-45-52-59-72(6)10-3/h71-76,81H,8-70H2,1-7H3,(H,86,87)(H,88,89)/t71?,72?,73?,74-,75-,76-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate has a molecular weight of 1452.06 g/mol, XLogP of 23.75, 78 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)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] docosanoate is sourced from PubChem (CID 156938736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).