[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate

C81H158O17P2 — CID 131787617

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate (PubChem CID 131787617) has the molecular formula C81H158O17P2 and a molecular weight of 1466.09 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate
• PubChem CID: 131787617
• Molecular Formula: C81H158O17P2
• Molecular Weight: 1466.09 g/mol
• Exact Mass: 1465.10
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C81H158O17P2/c1-9-74(8)60-52-44-35-29-23-16-13-14-18-25-31-37-47-55-63-80(85)97-76(67-91-78(83)61-53-45-36-30-24-17-12-10-11-15-21-27-33-41-49-57-71(2)3)69-95-99(87,88)93-65-75(82)66-94-100(89,90)96-70-77(68-92-79(84)62-54-46-40-39-43-51-59-73(6)7)98-81(86)64-56-48-38-32-26-20-19-22-28-34-42-50-58-72(4)5/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t74?,75-,76-,77-/m1/s1
• InChIKey: GYVCOXJEFWABTA-DTBNHAQUSA-N
• XLogP: 23.99
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.09
LogP ≤ 5	23.99
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-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate (CID 131787617) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate?

The InChIKey is GYVCOXJEFWABTA-DTBNHAQUSA-N. The full InChI is InChI=1S/C81H158O17P2/c1-9-74(8)60-52-44-35-29-23-16-13-14-18-25-31-37-47-55-63-80(85)97-76(67-91-78(83)61-53-45-36-30-24-17-12-10-11-15-21-27-33-41-49-57-71(2)3)69-95-99(87,88)93-65-75(82)66-94-100(89,90)96-70-77(68-92-79(84)62-54-46-40-39-43-51-59-73(6)7)98-81(86)64-56-48-38-32-26-20-19-22-28-34-42-50-58-72(4)5/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t74?,75-,76-,77-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate has a molecular weight of 1466.09 g/mol, XLogP of 23.99, 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)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 131787617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).