[(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate

C82H160O17P2 — CID 156939905

About [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate

[(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate (PubChem CID 156939905) has the molecular formula C82H160O17P2 and a molecular weight of 1480.11 g/mol. Its IUPAC name is [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate
• PubChem CID: 156939905
• Molecular Formula: C82H160O17P2
• Molecular Weight: 1480.11 g/mol
• Exact Mass: 1479.11
• IUPAC Name: [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H160O17P2/c1-6-10-13-16-19-22-25-28-31-33-35-38-40-43-46-49-55-60-65-79(84)92-71-77(98-81(86)67-63-58-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-7-2)73-96-100(88,89)94-69-76(83)70-95-101(90,91)97-74-78(72-93-80(85)66-61-56-53-52-54-59-64-75(5)9-4)99-82(87)68-62-57-50-47-44-41-37-30-27-24-21-18-15-12-8-3/h75-78,83H,6-74H2,1-5H3,(H,88,89)(H,90,91)/t75?,76-,77-,78-/m1/s1
• InChIKey: ILAQXOBWKCPVCW-FWQQSPMISA-N
• XLogP: 24.82
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 82
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.11
LogP ≤ 5	24.82
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)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate (CID 156939905) is [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

The InChIKey is ILAQXOBWKCPVCW-FWQQSPMISA-N. The full InChI is InChI=1S/C82H160O17P2/c1-6-10-13-16-19-22-25-28-31-33-35-38-40-43-46-49-55-60-65-79(84)92-71-77(98-81(86)67-63-58-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-7-2)73-96-100(88,89)94-69-76(83)70-95-101(90,91)97-74-78(72-93-80(85)66-61-56-53-52-54-59-64-75(5)9-4)99-82(87)68-62-57-50-47-44-41-37-30-27-24-21-18-15-12-8-3/h75-78,83H,6-74H2,1-5H3,(H,88,89)(H,90,91)/t75?,76-,77-,78-/m1/s1.

What are the key properties of [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

[(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate has a molecular weight of 1480.11 g/mol, XLogP of 24.82, 82 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate is sourced from PubChem (CID 156939905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).