[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate

C63H72NO7P — CID 54363544

About [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate (PubChem CID 54363544) has the molecular formula C63H72NO7P and a molecular weight of 986.24 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate
• PubChem CID: 54363544
• Molecular Formula: C63H72NO7P
• Molecular Weight: 986.24 g/mol
• Exact Mass: 985.50
• IUPAC Name: [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C63H72NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-49-61(65)71-60(52-68-63(57-43-30-21-31-44-57,58-45-32-22-33-46-58)59-47-34-23-35-48-59)53-70-72(66,67)69-51-50-64-62(54-37-24-18-25-38-54,55-39-26-19-27-40-55)56-41-28-20-29-42-56/h6-7,9-10,12-13,15-16,18-35,37-48,60,64H,2-5,8,11,14,17,36,49-53H2,1H3,(H,66,67)/t60-/m1/s1
• InChIKey: UOEKPXGGRGSDCQ-AKAJXFOGSA-N
• XLogP: 14.77
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.24
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate (CID 54363544) is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The InChIKey is UOEKPXGGRGSDCQ-AKAJXFOGSA-N. The full InChI is InChI=1S/C63H72NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36-49-61(65)71-60(52-68-63(57-43-30-21-31-44-57,58-45-32-22-33-46-58)59-47-34-23-35-48-59)53-70-72(66,67)69-51-50-64-62(54-37-24-18-25-38-54,55-39-26-19-27-40-55)56-41-28-20-29-42-56/h6-7,9-10,12-13,15-16,18-35,37-48,60,64H,2-5,8,11,14,17,36,49-53H2,1H3,(H,66,67)/t60-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate has a molecular weight of 986.24 g/mol, XLogP of 14.77, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 54363544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).