[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate

C79H154O17P2 — CID 131788574

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 131788574) has the molecular formula C79H154O17P2 and a molecular weight of 1438.03 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• PubChem CID: 131788574
• Molecular Formula: C79H154O17P2
• Molecular Weight: 1438.03 g/mol
• Exact Mass: 1437.07
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C79H154O17P2/c1-9-69(5)55-47-39-31-25-21-19-17-15-13-14-16-18-20-22-27-35-45-53-61-78(83)95-74(65-89-76(81)59-51-43-34-30-29-33-41-49-57-71(7)11-3)67-93-97(85,86)91-63-73(80)64-92-98(87,88)94-68-75(66-90-77(82)60-52-44-38-37-42-50-58-72(8)12-4)96-79(84)62-54-46-36-28-24-23-26-32-40-48-56-70(6)10-2/h69-75,80H,9-68H2,1-8H3,(H,85,86)(H,87,88)/t69?,70?,71?,72?,73-,74-,75-/m1/s1
• InChIKey: SYWVAIZSLXNQJD-UAXPLWGQSA-N
• XLogP: 23.21
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.03
LogP ≤ 5	23.21
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-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 131788574) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The InChIKey is SYWVAIZSLXNQJD-UAXPLWGQSA-N. The full InChI is InChI=1S/C79H154O17P2/c1-9-69(5)55-47-39-31-25-21-19-17-15-13-14-16-18-20-22-27-35-45-53-61-78(83)95-74(65-89-76(81)59-51-43-34-30-29-33-41-49-57-71(7)11-3)67-93-97(85,86)91-63-73(80)64-92-98(87,88)94-68-75(66-90-77(82)60-52-44-38-37-42-50-58-72(8)12-4)96-79(84)62-54-46-36-28-24-23-26-32-40-48-56-70(6)10-2/h69-75,80H,9-68H2,1-8H3,(H,85,86)(H,87,88)/t69?,70?,71?,72?,73-,74-,75-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 1438.03 g/mol, XLogP of 23.21, 76 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-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131788574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).