[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate

C111H113BrN6O22Si2 — CID 52918401

About [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate

[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate (PubChem CID 52918401) has the molecular formula C111H113BrN6O22Si2 and a molecular weight of 2019.22 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate
• PubChem CID: 52918401
• Molecular Formula: C111H113BrN6O22Si2
• Molecular Weight: 2019.22 g/mol
• Exact Mass: 2016.66
• IUPAC Name: [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](N=[N+]=[N-])[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]4OC[C@@H]3O4)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc(Br)cc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C111H113BrN6O22Si2/c1-72(119)123-68-87-95(138-106-91(115-117-113)97(125-66-75-58-61-82(112)62-59-75)93(124-67-76-57-60-77-41-35-36-48-81(77)63-76)89(131-106)70-129-141(110(2,3)4,83-49-27-13-28-50-83)84-51-29-14-30-52-84)100(127-65-74-39-19-9-20-40-74)102(137-105(122)80-46-25-12-26-47-80)109(134-87)140-94-90(71-130-142(111(5,6)7,85-53-31-15-32-54-85)86-55-33-16-34-56-86)132-107(92(116-118-114)98(94)135-103(120)78-42-21-10-22-43-78)139-96-88-69-128-108(133-88)101(136-104(121)79-44-23-11-24-45-79)99(96)126-64-73-37-17-8-18-38-73/h8-63,87-102,106-109H,64-71H2,1-7H3/t87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,101+,102+,106+,107+,108-,109-/m0/s1
• InChIKey: RSGYLHHHTDWKNC-WAENTLBXSA-N
• XLogP: 18.08
• TPSA: 331.94 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.22
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate (CID 52918401) is [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate is CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](N=[N+]=[N-])[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]4OC[C@@H]3O4)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc(Br)cc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

The InChIKey is RSGYLHHHTDWKNC-WAENTLBXSA-N. The full InChI is InChI=1S/C111H113BrN6O22Si2/c1-72(119)123-68-87-95(138-106-91(115-117-113)97(125-66-75-58-61-82(112)62-59-75)93(124-67-76-57-60-77-41-35-36-48-81(77)63-76)89(131-106)70-129-141(110(2,3)4,83-49-27-13-28-50-83)84-51-29-14-30-52-84)100(127-65-74-39-19-9-20-40-74)102(137-105(122)80-46-25-12-26-47-80)109(134-87)140-94-90(71-130-142(111(5,6)7,85-53-31-15-32-54-85)86-55-33-16-34-56-86)132-107(92(116-118-114)98(94)135-103(120)78-42-21-10-22-43-78)139-96-88-69-128-108(133-88)101(136-104(121)79-44-23-11-24-45-79)99(96)126-64-73-37-17-8-18-38-73/h8-63,87-102,106-109H,64-71H2,1-7H3/t87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,101+,102+,106+,107+,108-,109-/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate?

[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate has a molecular weight of 2019.22 g/mol, XLogP of 18.08, 38 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate is sourced from PubChem (CID 52918401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).