[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate

C79H154O17P2 — CID 156944970

About [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156944970) has the molecular formula C79H154O17P2 and a molecular weight of 1438.03 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156944970
• Molecular Formula: C79H154O17P2
• Molecular Weight: 1438.03 g/mol
• Exact Mass: 1437.07
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C79H154O17P2/c1-7-11-13-15-17-19-21-28-33-37-44-50-56-62-77(82)90-67-74(95-78(83)63-57-51-45-38-34-30-27-25-23-22-24-26-29-32-35-41-47-53-59-71(5)9-3)69-93-97(85,86)91-65-73(80)66-92-98(87,88)94-70-75(68-89-76(81)61-55-49-43-36-31-20-18-16-14-12-8-2)96-79(84)64-58-52-46-40-39-42-48-54-60-72(6)10-4/h71-75,80H,7-70H2,1-6H3,(H,85,86)(H,87,88)/t71?,72?,73-,74-,75-/m1/s1
• InChIKey: WWCKIXNMPVUAEN-GPISCYGWSA-N
• XLogP: 23.50
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.03
LogP ≤ 5	23.50
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-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate (CID 156944970) is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is WWCKIXNMPVUAEN-GPISCYGWSA-N. The full InChI is InChI=1S/C79H154O17P2/c1-7-11-13-15-17-19-21-28-33-37-44-50-56-62-77(82)90-67-74(95-78(83)63-57-51-45-38-34-30-27-25-23-22-24-26-29-32-35-41-47-53-59-71(5)9-3)69-93-97(85,86)91-65-73(80)66-92-98(87,88)94-70-75(68-89-76(81)61-55-49-43-36-31-20-18-16-14-12-8-2)96-79(84)64-58-52-46-40-39-42-48-54-60-72(6)10-4/h71-75,80H,7-70H2,1-6H3,(H,85,86)(H,87,88)/t71?,72?,73-,74-,75-/m1/s1.

What are the key properties of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 1438.03 g/mol, XLogP of 23.50, 78 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156944970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).