[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate

C63H87BrN10O34 — CID 51031702

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 51031702) has the molecular formula C63H87BrN10O34 and a molecular weight of 1608.33 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 51031702
• Molecular Formula: C63H87BrN10O34
• Molecular Weight: 1608.33 g/mol
• Exact Mass: 1606.46
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCn2cc(COCC(COCc3cn(CCO[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)nn3)(COCc3cn(CCO[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)nn3)NC(=O)CBr)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C63H87BrN10O34/c1-32(75)94-26-47-51(97-35(4)78)54(100-38(7)81)57(103-41(10)84)60(106-47)91-16-13-72-20-44(66-69-72)23-88-29-63(65-50(87)19-64,30-89-24-45-21-73(70-67-45)14-17-92-61-58(104-42(11)85)55(101-39(8)82)52(98-36(5)79)48(107-61)27-95-33(2)76)31-90-25-46-22-74(71-68-46)15-18-93-62-59(105-43(12)86)56(102-40(9)83)53(99-37(6)80)49(108-62)28-96-34(3)77/h20-22,47-49,51-62H,13-19,23-31H2,1-12H3,(H,65,87)/t47-,48-,49-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1
• InChIKey: AUNARFKAHYPUKX-CHCCIVDVSA-N
• XLogP: -2.04
• TPSA: 519.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 43
• Rotatable Bonds: 41
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1608.33
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate (CID 51031702) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCn2cc(COCC(COCc3cn(CCO[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)nn3)(COCc3cn(CCO[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)nn3)NC(=O)CBr)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is AUNARFKAHYPUKX-CHCCIVDVSA-N. The full InChI is InChI=1S/C63H87BrN10O34/c1-32(75)94-26-47-51(97-35(4)78)54(100-38(7)81)57(103-41(10)84)60(106-47)91-16-13-72-20-44(66-69-72)23-88-29-63(65-50(87)19-64,30-89-24-45-21-73(70-67-45)14-17-92-61-58(104-42(11)85)55(101-39(8)82)52(98-36(5)79)48(107-61)27-95-33(2)76)31-90-25-46-22-74(71-68-46)15-18-93-62-59(105-43(12)86)56(102-40(9)83)53(99-37(6)80)49(108-62)28-96-34(3)77/h20-22,47-49,51-62H,13-19,23-31H2,1-12H3,(H,65,87)/t47-,48-,49-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 1608.33 g/mol, XLogP of -2.04, 41 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 51031702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).