benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate

C64H81ClN2O28Si — CID 71469780

About benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate

benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate (PubChem CID 71469780) has the molecular formula C64H81ClN2O28Si and a molecular weight of 1389.88 g/mol. Its IUPAC name is benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate
• PubChem CID: 71469780
• Molecular Formula: C64H81ClN2O28Si
• Molecular Weight: 1389.88 g/mol
• Exact Mass: 1388.44
• IUPAC Name: benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H](OCC[Si](C)(C)C)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](O[C@]3(C(=O)OCc4ccccc4)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(=O)O)O3)[C@H]2OC(C)=O)[C@@H]1OC(=O)CCl
• InChI: InChI=1S/C64H81ClN2O28Si/c1-35(68)66-50-45(85-38(4)71)28-64(62(77)84-31-43-22-16-12-17-23-43,94-56(50)53(86-39(5)72)48(91-63(78)79)33-82-37(3)70)95-57-54(87-40(6)73)47(34-83-59(76)44-24-18-13-19-25-44)90-61(58(57)88-41(7)74)93-52-46(32-80-30-42-20-14-11-15-21-42)89-60(81-26-27-96(8,9)10)51(67-36(2)69)55(52)92-49(75)29-65/h11-25,45-48,50-58,60-61H,26-34H2,1-10H3,(H,66,68)(H,67,69)(H,78,79)/t45-,46+,47+,48+,50+,51+,52+,53+,54+,55+,56+,57-,58+,60+,61-,64-/m0/s1
• InChIKey: AFSFCFWZRDUAEJ-RYYHRONQSA-N
• XLogP: 4.38
• TPSA: 379.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.88
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate?

The IUPAC name of benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate (CID 71469780) is benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate.

What is the SMILES notation for benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate?

The canonical SMILES for benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate is CC(=O)N[C@H]1[C@H](OCC[Si](C)(C)C)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](O[C@]3(C(=O)OCc4ccccc4)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(=O)O)O3)[C@H]2OC(C)=O)[C@@H]1OC(=O)CCl.

What is the InChIKey of benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate?

The InChIKey is AFSFCFWZRDUAEJ-RYYHRONQSA-N. The full InChI is InChI=1S/C64H81ClN2O28Si/c1-35(68)66-50-45(85-38(4)71)28-64(62(77)84-31-43-22-16-12-17-23-43,94-56(50)53(86-39(5)72)48(91-63(78)79)33-82-37(3)70)95-57-54(87-40(6)73)47(34-83-59(76)44-24-18-13-19-25-44)90-61(58(57)88-41(7)74)93-52-46(32-80-30-42-20-14-11-15-21-42)89-60(81-26-27-96(8,9)10)51(67-36(2)69)55(52)92-49(75)29-65/h11-25,45-48,50-58,60-61H,26-34H2,1-10H3,(H,66,68)(H,67,69)(H,78,79)/t45-,46+,47+,48+,50+,51+,52+,53+,54+,55+,56+,57-,58+,60+,61-,64-/m0/s1.

What are the key properties of benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate?

benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate has a molecular weight of 1389.88 g/mol, XLogP of 4.38, 31 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 71469780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).