[(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate

C94H99N18O23+ — CID 163926511

About [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate

[(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate (PubChem CID 163926511) has the molecular formula C94H99N18O23+ and a molecular weight of 1848.93 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
• PubChem CID: 163926511
• Molecular Formula: C94H99N18O23+
• Molecular Weight: 1848.93 g/mol
• Exact Mass: 1847.71
• IUPAC Name: [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
• SMILES: C[C@@H]1[C@H](OCc2cn(C[C@H]3O[C@@H](OCc4cn(CCOCCn5cc(CO[C@@H]6O[C@H](C[n+]7cc(CO[C@@H]8O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](OC(=O)c9ccccc9)[C@@H]8OC(=O)c8ccccc8)[nH]n7)[C@@H](C)[C@H](OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)nn4)[C@@H](C)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)nn2)O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1C
• InChI: InChI=1S/C94H98N18O23/c1-57-58(2)91(126-74(46-98-104-96)77(57)129-84(113)62-27-13-6-14-28-62)121-54-71-50-112(108-101-71)52-76-81(133-88(117)66-35-21-10-22-36-66)80(132-87(116)65-33-19-9-20-34-65)61(5)92(128-76)122-53-69-47-109(105-99-69)41-43-120-44-42-110-48-70(100-106-110)55-124-94-83(135-90(119)68-39-25-12-26-40-68)79(131-86(115)64-31-17-8-18-32-64)60(4)75(127-94)51-111-49-72(102-107-111)56-123-93-82(134-89(118)67-37-23-11-24-38-67)78(59(3)73(125-93)45-97-103-95)130-85(114)63-29-15-7-16-30-63/h6-40,47-50,57-61,73-83,91-94H,41-46,51-56H2,1-5H3/p+1/t57-,58+,59-,60-,61+,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,83+,91-,92-,93-,94-/m1/s1
• InChIKey: RAJIMOYRXNVHRO-MXACFRDVSA-O
• XLogP: 10.94
• TPSA: 489.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.93
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
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,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate (CID 163926511) is [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate is C[C@@H]1[C@H](OCc2cn(C[C@H]3O[C@@H](OCc4cn(CCOCCn5cc(CO[C@@H]6O[C@H](C[n+]7cc(CO[C@@H]8O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](OC(=O)c9ccccc9)[C@@H]8OC(=O)c8ccccc8)[nH]n7)[C@@H](C)[C@H](OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)nn4)[C@@H](C)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)nn2)O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1C.

What is the InChIKey of [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate?

The InChIKey is RAJIMOYRXNVHRO-MXACFRDVSA-O. The full InChI is InChI=1S/C94H98N18O23/c1-57-58(2)91(126-74(46-98-104-96)77(57)129-84(113)62-27-13-6-14-28-62)121-54-71-50-112(108-101-71)52-76-81(133-88(117)66-35-21-10-22-36-66)80(132-87(116)65-33-19-9-20-34-65)61(5)92(128-76)122-53-69-47-109(105-99-69)41-43-120-44-42-110-48-70(100-106-110)55-124-94-83(135-90(119)68-39-25-12-26-40-68)79(131-86(115)64-31-17-8-18-32-64)60(4)75(127-94)51-111-49-72(102-107-111)56-123-93-82(134-89(118)67-37-23-11-24-38-67)78(59(3)73(125-93)45-97-103-95)130-85(114)63-29-15-7-16-30-63/h6-40,47-50,57-61,73-83,91-94H,41-46,51-56H2,1-5H3/p+1/t57-,58+,59-,60-,61+,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,83+,91-,92-,93-,94-/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate?

[(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate has a molecular weight of 1848.93 g/mol, XLogP of 10.94, 40 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-2-(azidomethyl)-6-[[1-[[(2R,3S,4R,5S,6R)-6-[[1-[2-[2-[4-[[(2R,3S,4S,5R,6S)-6-[[5-[[(2R,3S,4S,5R,6S)-6-(azidomethyl)-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4-dibenzoyloxy-5-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4-dibenzoyloxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 163926511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).