[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate

C36H49N5O17S — CID 174244917

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 174244917) has the molecular formula C36H49N5O17S and a molecular weight of 855.87 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 174244917
• Molecular Formula: C36H49N5O17S
• Molecular Weight: 855.87 g/mol
• Exact Mass: 855.28
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CNC(=O)OCc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2cc(C(=O)NCCOCCOCCOCCOCCN=[N+]=[N-])sc12
• InChI: InChI=1S/C36H49N5O17S/c1-21(42)52-20-28-30(54-22(2)43)31(55-23(3)44)32(56-24(4)45)35(58-28)57-27-7-6-25(19-53-36(47)38-5)33-26(27)18-29(59-33)34(46)39-8-10-48-12-14-50-16-17-51-15-13-49-11-9-40-41-37/h6-7,18,28,30-32,35H,8-17,19-20H2,1-5H3,(H,38,47)(H,39,46)/t28-,30+,31+,32-,35-/m1/s1
• InChIKey: UUDDJMGACYVCDI-QYVBEDJISA-N
• XLogP: 2.33
• TPSA: 276.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.87
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate (CID 174244917) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate is CNC(=O)OCc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2cc(C(=O)NCCOCCOCCOCCOCCN=[N+]=[N-])sc12.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is UUDDJMGACYVCDI-QYVBEDJISA-N. The full InChI is InChI=1S/C36H49N5O17S/c1-21(42)52-20-28-30(54-22(2)43)31(55-23(3)44)32(56-24(4)45)35(58-28)57-27-7-6-25(19-53-36(47)38-5)33-26(27)18-29(59-33)34(46)39-8-10-48-12-14-50-16-17-51-15-13-49-11-9-40-41-37/h6-7,18,28,30-32,35H,8-17,19-20H2,1-5H3,(H,38,47)(H,39,46)/t28-,30+,31+,32-,35-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 855.87 g/mol, XLogP of 2.33, 25 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 174244917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).