methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate

C53H50ClN3O12S — CID 71531503

About methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 71531503) has the molecular formula C53H50ClN3O12S and a molecular weight of 988.51 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
• PubChem CID: 71531503
• Molecular Formula: C53H50ClN3O12S
• Molecular Weight: 988.51 g/mol
• Exact Mass: 987.28
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccc3ccccc3c2)[C@@H](OC(=O)CCl)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C53H50ClN3O12S/c1-61-51(60)48-47(46(64-32-35-18-8-3-9-19-35)49(67-50(59)38-21-10-4-11-22-38)53(69-48)70-40-24-12-5-13-25-40)68-52-43(56-57-55)45(63-31-34-16-6-2-7-17-34)44(66-42(58)29-54)41(65-52)33-62-30-36-26-27-37-20-14-15-23-39(37)28-36/h2-28,41,43-49,52-53H,29-33H2,1H3/t41-,43-,44-,45-,46+,47+,48+,49-,52-,53-/m1/s1
• InChIKey: ZICLMVKSJJBKBJ-CJTRRBBSSA-N
• XLogP: 9.38
• TPSA: 183.04 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.51
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate (CID 71531503) is methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccc3ccccc3c2)[C@@H](OC(=O)CCl)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?

The InChIKey is ZICLMVKSJJBKBJ-CJTRRBBSSA-N. The full InChI is InChI=1S/C53H50ClN3O12S/c1-61-51(60)48-47(46(64-32-35-18-8-3-9-19-35)49(67-50(59)38-21-10-4-11-22-38)53(69-48)70-40-24-12-5-13-25-40)68-52-43(56-57-55)45(63-31-34-16-6-2-7-17-34)44(66-42(58)29-54)41(65-52)33-62-30-36-26-27-37-20-14-15-23-39(37)28-36/h2-28,41,43-49,52-53H,29-33H2,1H3/t41-,43-,44-,45-,46+,47+,48+,49-,52-,53-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 988.51 g/mol, XLogP of 9.38, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 71531503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).