[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C89H117N5O34 — CID 122394304

About [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 122394304) has the molecular formula C89H117N5O34 and a molecular weight of 1800.92 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 122394304
• Molecular Formula: C89H117N5O34
• Molecular Weight: 1800.92 g/mol
• Exact Mass: 1799.76
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3COCc3ccccc3)[C@@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C89H117N5O34/c1-49-70(110-42-61-33-23-18-24-34-61)77(111-43-62-35-25-19-26-36-62)80(112-44-63-37-27-20-28-38-63)85(114-49)126-75-68(92-50(2)95)83(107-40-30-16-15-29-39-91-94-90)121-64(45-106-41-60-31-21-17-22-32-60)72(75)125-86-82(120-59(11)104)79(74(117-56(8)101)67(124-86)48-113-88(105)89(12,13)14)128-84-69(93-51(3)96)76(71(115-54(6)99)65(122-84)46-108-52(4)97)127-87-81(119-58(10)103)78(118-57(9)102)73(116-55(7)100)66(123-87)47-109-53(5)98/h17-28,31-38,49,64-87H,15-16,29-30,39-48H2,1-14H3,(H,92,95)(H,93,96)/t49-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78-,79-,80-,81+,82+,83+,84-,85-,86-,87-/m0/s1
• InChIKey: UGUIPYCCJNQUKN-DOSUMJJGSA-N
• XLogP: 7.35
• TPSA: 472.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 43
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.92
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 122394304) is [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3COCc3ccccc3)[C@@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is UGUIPYCCJNQUKN-DOSUMJJGSA-N. The full InChI is InChI=1S/C89H117N5O34/c1-49-70(110-42-61-33-23-18-24-34-61)77(111-43-62-35-25-19-26-36-62)80(112-44-63-37-27-20-28-38-63)85(114-49)126-75-68(92-50(2)95)83(107-40-30-16-15-29-39-91-94-90)121-64(45-106-41-60-31-21-17-22-32-60)72(75)125-86-82(120-59(11)104)79(74(117-56(8)101)67(124-86)48-113-88(105)89(12,13)14)128-84-69(93-51(3)96)76(71(115-54(6)99)65(122-84)46-108-52(4)97)127-87-81(119-58(10)103)78(118-57(9)102)73(116-55(7)100)66(123-87)47-109-53(5)98/h17-28,31-38,49,64-87H,15-16,29-30,39-48H2,1-14H3,(H,92,95)(H,93,96)/t49-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78-,79-,80-,81+,82+,83+,84-,85-,86-,87-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1800.92 g/mol, XLogP of 7.35, 43 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122394304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).