methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate

C49H47Cl3N2O21 — CID 101237867

About methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate

methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate (PubChem CID 101237867) has the molecular formula C49H47Cl3N2O21 and a molecular weight of 1106.27 g/mol. Its IUPAC name is methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate
• PubChem CID: 101237867
• Molecular Formula: C49H47Cl3N2O21
• Molecular Weight: 1106.27 g/mol
• Exact Mass: 1104.17
• IUPAC Name: methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate
• SMILES: [H]/N=C(/OC1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O[C@]2(C(=O)OC)C=C(OC(C)=O)C(NC(C)=O)=C([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C49H47Cl3N2O21/c1-25(55)54-36-33(67-27(3)57)22-48(47(63)64-6,74-39(36)37(69-29(5)59)34(68-28(4)58)23-65-26(2)56)75-40-38(71-43(61)31-18-12-8-13-19-31)35(24-66-42(60)30-16-10-7-11-17-30)70-45(73-46(53)49(50,51)52)41(40)72-44(62)32-20-14-9-15-21-32/h7-22,34-35,37-38,40-41,45,53H,23-24H2,1-6H3,(H,54,55)/b53-46+/t34-,35-,37+,38+,40+,41-,45?,48+/m1/s1
• InChIKey: WKYOAVBLWHWYBK-HCIYUKFNSA-N
• XLogP: 4.89
• TPSA: 300.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.27
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?

The IUPAC name of methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate (CID 101237867) is methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate.

What is the SMILES notation for methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?

The canonical SMILES for methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate is [H]/N=C(/OC1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O[C@]2(C(=O)OC)C=C(OC(C)=O)C(NC(C)=O)=C([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?

The InChIKey is WKYOAVBLWHWYBK-HCIYUKFNSA-N. The full InChI is InChI=1S/C49H47Cl3N2O21/c1-25(55)54-36-33(67-27(3)57)22-48(47(63)64-6,74-39(36)37(69-29(5)59)34(68-28(4)58)23-65-26(2)56)75-40-38(71-43(61)31-18-12-8-13-19-31)35(24-66-42(60)30-16-10-7-11-17-30)70-45(73-46(53)49(50,51)52)41(40)72-44(62)32-20-14-9-15-21-32/h7-22,34-35,37-38,40-41,45,53H,23-24H2,1-6H3,(H,54,55)/b53-46+/t34-,35-,37+,38+,40+,41-,45?,48+/m1/s1.

What are the key properties of methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?

methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate has a molecular weight of 1106.27 g/mol, XLogP of 4.89, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate is sourced from PubChem (CID 101237867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).