methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C65H88N4O25Si — CID 54756722

About methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 54756722) has the molecular formula C65H88N4O25Si and a molecular weight of 1353.51 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 54756722
• Molecular Formula: C65H88N4O25Si
• Molecular Weight: 1353.51 g/mol
• Exact Mass: 1352.55
• IUPAC Name: methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(O[C@H]2C[C@@]3(OC[C@H]4O[C@@H](OCC[Si](C)(C)C)[C@H](OCc5ccc(OC)cc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)O[C@@H]([C@H](O)[C@H](O)COC(=O)C(C)(C)C)[C@@H]2NC3=O)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C65H88N4O25Si/c1-37(70)82-35-48(89-39(3)72)54(90-40(4)73)56-51(68-69-66)46(88-38(2)71)29-65(94-56,62(78)80-9)92-47-30-64(60(76)67-50(47)55(93-64)52(75)45(74)34-86-61(77)63(5,6)7)87-36-49-53(83-31-41-19-15-13-16-20-41)57(84-32-42-21-17-14-18-22-42)58(59(91-49)81-27-28-95(10,11)12)85-33-43-23-25-44(79-8)26-24-43/h13-26,45-59,74-75H,27-36H2,1-12H3,(H,67,76)/t45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,64-,65-/m1/s1
• InChIKey: VKHPDWPULULSSK-JRDAIMHSSA-N
• XLogP: 5.22
• TPSA: 368.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 54756722) is methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2C[C@@]3(OC[C@H]4O[C@@H](OCC[Si](C)(C)C)[C@H](OCc5ccc(OC)cc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)O[C@@H]([C@H](O)[C@H](O)COC(=O)C(C)(C)C)[C@@H]2NC3=O)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is VKHPDWPULULSSK-JRDAIMHSSA-N. The full InChI is InChI=1S/C65H88N4O25Si/c1-37(70)82-35-48(89-39(3)72)54(90-40(4)73)56-51(68-69-66)46(88-38(2)71)29-65(94-56,62(78)80-9)92-47-30-64(60(76)67-50(47)55(93-64)52(75)45(74)34-86-61(77)63(5,6)7)87-36-49-53(83-31-41-19-15-13-16-20-41)57(84-32-42-21-17-14-18-22-42)58(59(91-49)81-27-28-95(10,11)12)85-33-43-23-25-44(79-8)26-24-43/h13-26,45-59,74-75H,27-36H2,1-12H3,(H,67,76)/t45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,64-,65-/m1/s1.

What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1353.51 g/mol, XLogP of 5.22, 32 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 54756722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).