[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate

C45H63F3NO8P — CID 18605401

About [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate

[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate (PubChem CID 18605401) has the molecular formula C45H63F3NO8P and a molecular weight of 833.97 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate
• PubChem CID: 18605401
• Molecular Formula: C45H63F3NO8P
• Molecular Weight: 833.97 g/mol
• Exact Mass: 833.42
• IUPAC Name: [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC(C)C(F)(F)F
• InChI: InChI=1S/C45H63F3NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-42(50)54-35-41(57-43(51)34-37(2)45(46,47)48)36-56-58(52,53)55-33-32-49-44(38-25-18-15-19-26-38,39-27-20-16-21-28-39)40-29-22-17-23-30-40/h15-23,25-30,37,41,49H,3-14,24,31-36H2,1-2H3,(H,52,53)/t37?,41-/m1/s1
• InChIKey: JBVUQWLUMUJYLF-LSBRRTLXSA-N
• XLogP: 11.23
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.97
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate (CID 18605401) is [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC(C)C(F)(F)F.

What is the InChIKey of [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate?

The InChIKey is JBVUQWLUMUJYLF-LSBRRTLXSA-N. The full InChI is InChI=1S/C45H63F3NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-42(50)54-35-41(57-43(51)34-37(2)45(46,47)48)36-56-58(52,53)55-33-32-49-44(38-25-18-15-19-26-38,39-27-20-16-21-28-39)40-29-22-17-23-30-40/h15-23,25-30,37,41,49H,3-14,24,31-36H2,1-2H3,(H,52,53)/t37?,41-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate?

[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate has a molecular weight of 833.97 g/mol, XLogP of 11.23, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-(4,4,4-trifluoro-3-methylbutanoyl)oxypropyl] hexadecanoate is sourced from PubChem (CID 18605401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).