methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate

C34H44N6O19S — CID 176814583

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate (PubChem CID 176814583) has the molecular formula C34H44N6O19S and a molecular weight of 872.82 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate
• PubChem CID: 176814583
• Molecular Formula: C34H44N6O19S
• Molecular Weight: 872.82 g/mol
• Exact Mass: 872.24
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate
• SMILES: COC(=O)CN(CCOCCOCCOCCN=[N+]=[N-])C(=O)c1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)n2ccnc2)c1
• InChI: InChI=1S/C34H44N6O19S/c1-21(41)54-28-29(55-22(2)42)31(56-23(3)43)34(58-30(28)33(46)50-5)57-25-7-6-24(18-26(25)59-60(47,48)40-10-8-36-20-40)32(45)39(19-27(44)49-4)11-13-52-15-17-53-16-14-51-12-9-37-38-35/h6-8,10,18,20,28-31,34H,9,11-17,19H2,1-5H3/t28-,29-,30-,31+,34+/m0/s1
• InChIKey: KFIXSUNZOJZCJI-YMEPCFLCSA-N
• XLogP: 0.10
• TPSA: 307.91 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.82
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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 methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate (CID 176814583) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate is COC(=O)CN(CCOCCOCCOCCN=[N+]=[N-])C(=O)c1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OS(=O)(=O)n2ccnc2)c1.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate?

The InChIKey is KFIXSUNZOJZCJI-YMEPCFLCSA-N. The full InChI is InChI=1S/C34H44N6O19S/c1-21(41)54-28-29(55-22(2)42)31(56-23(3)43)34(58-30(28)33(46)50-5)57-25-7-6-24(18-26(25)59-60(47,48)40-10-8-36-20-40)32(45)39(19-27(44)49-4)11-13-52-15-17-53-16-14-51-12-9-37-38-35/h6-8,10,18,20,28-31,34H,9,11-17,19H2,1-5H3/t28-,29-,30-,31+,34+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate has a molecular weight of 872.82 g/mol, XLogP of 0.10, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 176814583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).