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

C52H54N12O13 — CID 175626755

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

[(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate (PubChem CID 175626755) has the molecular formula C52H54N12O13 and a molecular weight of 1055.07 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
• PubChem CID: 175626755
• Molecular Formula: C52H54N12O13
• Molecular Weight: 1055.07 g/mol
• Exact Mass: 1054.39
• IUPAC Name: [(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
• SMILES: C[C@@H]1[C@@H](OCc2cn(CCOCCn3cc(CO[C@H]4O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)nn2)O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C52H54N12O13/c1-33-41(27-55-59-53)72-52(46(77-50(68)38-21-13-6-14-22-38)43(33)74-47(65)35-15-7-3-8-16-35)71-32-40-30-64(62-58-40)24-26-69-25-23-63-29-39(57-61-63)31-70-51-34(2)44(75-48(66)36-17-9-4-10-18-36)45(42(73-51)28-56-60-54)76-49(67)37-19-11-5-12-20-37/h3-22,29-30,33-34,41-46,51-52H,23-28,31-32H2,1-2H3/t33-,34+,41-,42-,43+,44-,45-,46+,51+,52+/m1/s1
• InChIKey: LNYGXNRIOKFBND-QFJFPBOKSA-N
• XLogP: 6.86
• TPSA: 310.29 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.07
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of [(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate (CID 175626755) is [(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate.

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

The canonical SMILES for [(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate is C[C@@H]1[C@@H](OCc2cn(CCOCCn3cc(CO[C@H]4O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)nn2)O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

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

The InChIKey is LNYGXNRIOKFBND-QFJFPBOKSA-N. The full InChI is InChI=1S/C52H54N12O13/c1-33-41(27-55-59-53)72-52(46(77-50(68)38-21-13-6-14-22-38)43(33)74-47(65)35-15-7-3-8-16-35)71-32-40-30-64(62-58-40)24-26-69-25-23-63-29-39(57-61-63)31-70-51-34(2)44(75-48(66)36-17-9-4-10-18-36)45(42(73-51)28-56-60-54)76-49(67)37-19-11-5-12-20-37/h3-22,29-30,33-34,41-46,51-52H,23-28,31-32H2,1-2H3/t33-,34+,41-,42-,43+,44-,45-,46+,51+,52+/m1/s1.

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

[(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate has a molecular weight of 1055.07 g/mol, XLogP of 6.86, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate is sourced from PubChem (CID 175626755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).