methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate

C45H41Cl7N2O18 — CID 54762996

About methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate (PubChem CID 54762996) has the molecular formula C45H41Cl7N2O18 and a molecular weight of 1145.99 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
• PubChem CID: 54762996
• Molecular Formula: C45H41Cl7N2O18
• Molecular Weight: 1145.99 g/mol
• Exact Mass: 1142.02
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)CCl)[C@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C45H41Cl7N2O18/c1-22(55)18-19-27(56)66-32-33(68-37(59)24-14-8-4-9-15-24)35(69-38(60)25-16-10-5-11-17-25)41(71-34(32)39(61)63-2)70-31-29(54-43(62)45(50,51)52)40(72-42(53)44(47,48)49)65-26(30(31)67-28(57)20-46)21-64-36(58)23-12-6-3-7-13-23/h3-17,26,29-35,40-41,53H,18-21H2,1-2H3,(H,54,62)/b53-42+/t26-,29-,30+,31-,32+,33+,34+,35-,40-,41-/m1/s1
• InChIKey: ZWVFWZJINUUXKG-NJSJTFDPSA-N
• XLogP: 5.95
• TPSA: 264.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.99
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate (CID 54762996) is methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)CCl)[C@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?

The InChIKey is ZWVFWZJINUUXKG-NJSJTFDPSA-N. The full InChI is InChI=1S/C45H41Cl7N2O18/c1-22(55)18-19-27(56)66-32-33(68-37(59)24-14-8-4-9-15-24)35(69-38(60)25-16-10-5-11-17-25)41(71-34(32)39(61)63-2)70-31-29(54-43(62)45(50,51)52)40(72-42(53)44(47,48)49)65-26(30(31)67-28(57)20-46)21-64-36(58)23-12-6-3-7-13-23/h3-17,26,29-35,40-41,53H,18-21H2,1-2H3,(H,54,62)/b53-42+/t26-,29-,30+,31-,32+,33+,34+,35-,40-,41-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate has a molecular weight of 1145.99 g/mol, XLogP of 5.95, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 54762996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).