methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate

C36H48Cl3N7O13 — CID 163840108

About methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate

methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate (PubChem CID 163840108) has the molecular formula C36H48Cl3N7O13 and a molecular weight of 893.17 g/mol. Its IUPAC name is methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 163840108
• Molecular Formula: C36H48Cl3N7O13
• Molecular Weight: 893.17 g/mol
• Exact Mass: 891.24
• IUPAC Name: methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
• SMILES: [H]/N=C(/OC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3N=[N+]=[N-])[C@H](C)C2OCc2ccccc2)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H48Cl3N7O13/c1-16-17(2)25(43-45-41)32(54-23(16)14-51-20(5)47)57-28-19(4)29(53-13-22-11-9-8-10-12-22)34(58-30(28)31(49)50-7)56-27-18(3)26(44-46-42)33(59-35(40)36(37,38)39)55-24(27)15-52-21(6)48/h8-12,16-19,23-30,32-34,40H,13-15H2,1-7H3/b40-35+/t16-,17-,18+,19-,23?,24?,25?,26?,27-,28-,29?,30?,32+,33?,34+/m0/s1
• InChIKey: OLFPUXOTSPXVLI-HSPIABRFSA-N
• XLogP: 6.08
• TPSA: 264.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate (CID 163840108) is methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate is [H]/N=C(/OC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3N=[N+]=[N-])[C@H](C)C2OCc2ccccc2)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

The InChIKey is OLFPUXOTSPXVLI-HSPIABRFSA-N. The full InChI is InChI=1S/C36H48Cl3N7O13/c1-16-17(2)25(43-45-41)32(54-23(16)14-51-20(5)47)57-28-19(4)29(53-13-22-11-9-8-10-12-22)34(58-30(28)31(49)50-7)56-27-18(3)26(44-46-42)33(59-35(40)36(37,38)39)55-24(27)15-52-21(6)48/h8-12,16-19,23-30,32-34,40H,13-15H2,1-7H3/b40-35+/t16-,17-,18+,19-,23?,24?,25?,26?,27-,28-,29?,30?,32+,33?,34+/m0/s1.

What are the key properties of methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate?

methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate has a molecular weight of 893.17 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 163840108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).