[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate

C70H65Cl3N4O25 — CID 102303687

About [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 102303687) has the molecular formula C70H65Cl3N4O25 and a molecular weight of 1468.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 102303687
• Molecular Formula: C70H65Cl3N4O25
• Molecular Weight: 1468.65 g/mol
• Exact Mass: 1466.30
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O[C@@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OCCN=[N+]=[N-])O[C@@H]3COC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C70H65Cl3N4O25/c1-39(78)89-36-48-52(92-40(2)79)55(93-41(3)80)51(76-69(87)70(71,72)73)66(94-48)102-57-53(97-62(83)44-26-14-6-15-27-44)49(37-90-60(81)42-22-10-4-11-23-42)96-68(59(57)100-65(86)47-32-20-9-21-33-47)101-54-50(38-91-61(82)43-24-12-5-13-25-43)95-67(88-35-34-75-77-74)58(99-64(85)46-30-18-8-19-31-46)56(54)98-63(84)45-28-16-7-17-29-45/h4-33,48-59,66-68H,34-38H2,1-3H3,(H,76,87)/t48-,49-,50-,51-,52-,53+,54-,55-,56+,57+,58-,59-,66+,67-,68+/m1/s1
• InChIKey: ZXCXEXDTWJPDMB-YMIXRIFVSA-N
• XLogP: 8.16
• TPSA: 369.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.65
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 102303687) is [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O[C@@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OCCN=[N+]=[N-])O[C@@H]3COC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is ZXCXEXDTWJPDMB-YMIXRIFVSA-N. The full InChI is InChI=1S/C70H65Cl3N4O25/c1-39(78)89-36-48-52(92-40(2)79)55(93-41(3)80)51(76-69(87)70(71,72)73)66(94-48)102-57-53(97-62(83)44-26-14-6-15-27-44)49(37-90-60(81)42-22-10-4-11-23-42)96-68(59(57)100-65(86)47-32-20-9-21-33-47)101-54-50(38-91-61(82)43-24-12-5-13-25-43)95-67(88-35-34-75-77-74)58(99-64(85)46-30-18-8-19-31-46)56(54)98-63(84)45-28-16-7-17-29-45/h4-33,48-59,66-68H,34-38H2,1-3H3,(H,76,87)/t48-,49-,50-,51-,52-,53+,54-,55-,56+,57+,58-,59-,66+,67-,68+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1468.65 g/mol, XLogP of 8.16, 27 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102303687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).