benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate

C41H54N16O12 — CID 167542675

About benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate

benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate (PubChem CID 167542675) has the molecular formula C41H54N16O12 and a molecular weight of 962.98 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate
• PubChem CID: 167542675
• Molecular Formula: C41H54N16O12
• Molecular Weight: 962.98 g/mol
• Exact Mass: 962.41
• IUPAC Name: benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate
• SMILES: CC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](C)[C@H]4N=[N+]=[N-])[C@H]3O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1)N(Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H54N16O12/c1-3-27(57(18-22-10-6-4-7-11-22)41(62)63-20-23-12-8-5-9-13-23)28-15-14-24(48-53-43)38(64-28)67-35-26(50-55-45)16-25(49-54-44)33(60)37(35)69-40-34(61)36(30(19-58)66-40)68-39-31(51-56-46)21(2)32(59)29(65-39)17-47-52-42/h4-13,21,24-40,58-61H,3,14-20H2,1-2H3/t21-,24-,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+/m1/s1
• InChIKey: GWZWBZFFKNBWAS-DMVDBBMNSA-N
• XLogP: 5.86
• TPSA: 409.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.98
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate (CID 167542675) is benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate.

What is the SMILES notation for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate?

The canonical SMILES for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate is CC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](C)[C@H]4N=[N+]=[N-])[C@H]3O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1)N(Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate?

The InChIKey is GWZWBZFFKNBWAS-DMVDBBMNSA-N. The full InChI is InChI=1S/C41H54N16O12/c1-3-27(57(18-22-10-6-4-7-11-22)41(62)63-20-23-12-8-5-9-13-23)28-15-14-24(48-53-43)38(64-28)67-35-26(50-55-45)16-25(49-54-44)33(60)37(35)69-40-34(61)36(30(19-58)66-40)68-39-31(51-56-46)21(2)32(59)29(65-39)17-47-52-42/h4-13,21,24-40,58-61H,3,14-20H2,1-2H3/t21-,24-,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+/m1/s1.

What are the key properties of benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate?

benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate has a molecular weight of 962.98 g/mol, XLogP of 5.86, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate is sourced from PubChem (CID 167542675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).