benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C72H87Cl3N2O28Si — CID 25224070

About benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 25224070) has the molecular formula C72H87Cl3N2O28Si and a molecular weight of 1562.92 g/mol. Its IUPAC name is benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 25224070
• Molecular Formula: C72H87Cl3N2O28Si
• Molecular Weight: 1562.92 g/mol
• Exact Mass: 1560.43
• IUPAC Name: benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@](O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(=O)c3ccccc3)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)O[C@@H](OCC[Si](C)(C)C)[C@@H]3NC(=O)C(Cl)(Cl)Cl)[C@@H]2OC(C)=O)(C(=O)OCc2ccccc2)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C72H87Cl3N2O28Si/c1-40(78)76-56-52(96-42(3)80)34-71(70(89)95-36-49-27-19-13-20-28-49,104-62(56)59(98-44(5)82)54(97-43(4)81)38-91-41(2)79)105-63-60(99-45(6)83)55(39-94-65(86)50-29-21-14-22-30-50)102-68(64(63)100-46(7)84)103-61-57(77-69(88)72(73,74)75)67(90-31-32-106(8,9)10)101-53(58(61)85)37-92-51(33-47-23-15-11-16-24-47)66(87)93-35-48-25-17-12-18-26-48/h11-30,51-64,67-68,85H,31-39H2,1-10H3,(H,76,78)(H,77,88)/t51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61+,62+,63-,64+,67+,68-,71-/m0/s1
• InChIKey: KRHKRHRJZFYUFE-MQTBCPSHSA-N
• XLogP: 5.96
• TPSA: 379.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.92
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 25224070) is benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@](O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(=O)c3ccccc3)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)O[C@@H](OCC[Si](C)(C)C)[C@@H]3NC(=O)C(Cl)(Cl)Cl)[C@@H]2OC(C)=O)(C(=O)OCc2ccccc2)C[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is KRHKRHRJZFYUFE-MQTBCPSHSA-N. The full InChI is InChI=1S/C72H87Cl3N2O28Si/c1-40(78)76-56-52(96-42(3)80)34-71(70(89)95-36-49-27-19-13-20-28-49,104-62(56)59(98-44(5)82)54(97-43(4)81)38-91-41(2)79)105-63-60(99-45(6)83)55(39-94-65(86)50-29-21-14-22-30-50)102-68(64(63)100-46(7)84)103-61-57(77-69(88)72(73,74)75)67(90-31-32-106(8,9)10)101-53(58(61)85)37-92-51(33-47-23-15-11-16-24-47)66(87)93-35-48-25-17-12-18-26-48/h11-30,51-64,67-68,85H,31-39H2,1-10H3,(H,76,78)(H,77,88)/t51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61+,62+,63-,64+,67+,68-,71-/m0/s1.

What are the key properties of benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1562.92 g/mol, XLogP of 5.96, 33 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 25224070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).