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

C44H58N6O25S — CID 176814575

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

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 176814575) has the molecular formula C44H58N6O25S and a molecular weight of 1103.03 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
• PubChem CID: 176814575
• Molecular Formula: C44H58N6O25S
• Molecular Weight: 1103.03 g/mol
• Exact Mass: 1102.32
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])cc3OS(=O)(=O)n3ccnc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C44H58N6O25S/c1-24(51)66-34-33(22-65-43-39(70-28(5)55)37(69-27(4)54)36(68-26(3)53)38(74-43)42(58)61-8)73-44(40(71-29(6)56)35(34)67-25(2)52)72-31-10-9-30(21-32(31)75-76(59,60)50-13-11-46-23-50)41(57)49(7)14-16-63-18-20-64-19-17-62-15-12-47-48-45/h9-11,13,21,23,33-40,43-44H,12,14-20,22H2,1-8H3/t33-,34+,35+,36+,37+,38+,39-,40-,43-,44-/m1/s1
• InChIKey: XKBBJJWESDXNJM-UYIBOMMXSA-N
• XLogP: 0.10
• TPSA: 378.97 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.03
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate (CID 176814575) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])cc3OS(=O)(=O)n3ccnc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is XKBBJJWESDXNJM-UYIBOMMXSA-N. The full InChI is InChI=1S/C44H58N6O25S/c1-24(51)66-34-33(22-65-43-39(70-28(5)55)37(69-27(4)54)36(68-26(3)53)38(74-43)42(58)61-8)73-44(40(71-29(6)56)35(34)67-25(2)52)72-31-10-9-30(21-32(31)75-76(59,60)50-13-11-46-23-50)41(57)49(7)14-16-63-18-20-64-19-17-62-15-12-47-48-45/h9-11,13,21,23,33-40,43-44H,12,14-20,22H2,1-8H3/t33-,34+,35+,36+,37+,38+,39-,40-,43-,44-/m1/s1.

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

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 1103.03 g/mol, XLogP of 0.10, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-imidazol-1-ylsulfonyloxyphenoxy]oxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 176814575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).