[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate

C45H50Cl3NO22 — CID 72707758

About [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 72707758) has the molecular formula C45H50Cl3NO22 and a molecular weight of 1063.24 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
• PubChem CID: 72707758
• Molecular Formula: C45H50Cl3NO22
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1061.19
• IUPAC Name: [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C45H50Cl3NO22/c1-20-31(67-39(56)27-14-10-8-11-15-27)34(68-40(57)28-16-12-9-13-17-28)38(70-41-36(64-25(6)54)33(63-24(5)53)29(19-59-41)61-22(3)51)42(60-20)69-35-32(62-23(4)52)30(18-58-21(2)50)66-43(37(35)65-26(7)55)71-44(49)45(46,47)48/h8-17,20,29-38,41-43,49H,18-19H2,1-7H3/b49-44+/t20-,29-,30+,31-,32+,33-,34+,35-,36+,37+,38+,41-,42-,43+/m0/s1
• InChIKey: XSFXCHCRFJXMJI-ALHTVWPMSA-N
• XLogP: 3.62
• TPSA: 289.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate (CID 72707758) is [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?

The InChIKey is XSFXCHCRFJXMJI-ALHTVWPMSA-N. The full InChI is InChI=1S/C45H50Cl3NO22/c1-20-31(67-39(56)27-14-10-8-11-15-27)34(68-40(57)28-16-12-9-13-17-28)38(70-41-36(64-25(6)54)33(63-24(5)53)29(19-59-41)61-22(3)51)42(60-20)69-35-32(62-23(4)52)30(18-58-21(2)50)66-43(37(35)65-26(7)55)71-44(49)45(46,47)48/h8-17,20,29-38,41-43,49H,18-19H2,1-7H3/b49-44+/t20-,29-,30+,31-,32+,33-,34+,35-,36+,37+,38+,41-,42-,43+/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate?

[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 1063.24 g/mol, XLogP of 3.62, 16 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 72707758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).