[(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate

C92H98Cl6N2O18Si — CID 73055669

About [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate

[(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate (PubChem CID 73055669) has the molecular formula C92H98Cl6N2O18Si and a molecular weight of 1760.60 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate
• PubChem CID: 73055669
• Molecular Formula: C92H98Cl6N2O18Si
• Molecular Weight: 1760.60 g/mol
• Exact Mass: 1756.47
• IUPAC Name: [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1C(=O)NC(Cl)(Cl)Cl
• InChI: InChI=1S/C92H98Cl6N2O18Si/c1-62(101)50-51-75(102)116-83-82(110-57-68-42-24-10-25-43-68)79(74(113-84(83)86(103)100-92(96,97)98)61-112-119(90(2,3)4,70-46-28-12-29-47-70)71-48-30-13-31-49-71)117-87-76(99-89(104)91(93,94)95)80(108-55-66-38-20-8-21-39-66)78(73(114-87)60-106-53-64-34-16-6-17-35-64)118-88-85(111-58-69-44-26-11-27-45-69)81(109-56-67-40-22-9-23-41-67)77(107-54-65-36-18-7-19-37-65)72(115-88)59-105-52-63-32-14-5-15-33-63/h5-49,72-74,76-85,87-88H,50-61H2,1-4H3,(H,99,104)(H,100,103)/t72-,73-,74-,76-,77-,78+,79-,80-,81+,82+,83+,84+,85-,87+,88-/m1/s1
• InChIKey: PMKHEPKGWIOANT-GIIPIRCESA-N
• XLogP: 15.49
• TPSA: 221.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.60
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate (CID 73055669) is [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1C(=O)NC(Cl)(Cl)Cl.

What is the InChIKey of [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate?

The InChIKey is PMKHEPKGWIOANT-GIIPIRCESA-N. The full InChI is InChI=1S/C92H98Cl6N2O18Si/c1-62(101)50-51-75(102)116-83-82(110-57-68-42-24-10-25-43-68)79(74(113-84(83)86(103)100-92(96,97)98)61-112-119(90(2,3)4,70-46-28-12-29-47-70)71-48-30-13-31-49-71)117-87-76(99-89(104)91(93,94)95)80(108-55-66-38-20-8-21-39-66)78(73(114-87)60-106-53-64-34-16-6-17-35-64)118-88-85(111-58-69-44-26-11-27-45-69)81(109-56-67-40-22-9-23-41-67)77(107-54-65-36-18-7-19-37-65)72(115-88)59-105-52-63-32-14-5-15-33-63/h5-49,72-74,76-85,87-88H,50-61H2,1-4H3,(H,99,104)(H,100,103)/t72-,73-,74-,76-,77-,78+,79-,80-,81+,82+,83+,84+,85-,87+,88-/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate?

[(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate has a molecular weight of 1760.60 g/mol, XLogP of 15.49, 38 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxy-5-[(2S,3R,4R,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(trichloromethylcarbamoyl)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 73055669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).