[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate

C47H39Cl3F2N6O21S — CID 161109553

IUPAC[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate
SMILESCON=C[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)COC(=O)c1ccc([N+](=O)[O-])cc1.CON=C[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H19Cl3FN3O12S.C21H20FN3O9/c1-42-31-12-21(30)24(44-26(35)15-4-8-17(9-5-15)33(38)39)22(13-43-25(34)14-2-6-16(7-3-14)32(36)37)45-46(40,41)23-11-19(28)18(27)10-20(23)29;1-13(12-33-20(26)14-3-7-16(8-4-14)24(28)29)19(18(22)11-23-32-2)34-21(27)15-5-9-17(10-6-15)25(30)31/h2-12,21-22,24H,13H2,1H3;3-11,13,18-19H,12H2,1-2H3/t21-,22-,24+;13-,18+,19+/m10/s1
InChIKeyUJMXRLPZKNBZAT-KCQMWALGSA-N
MW1200.27 g/mol
LogP9.08
Rot. Bonds25

About [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate

[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate (PubChem CID 161109553) has the molecular formula C47H39Cl3F2N6O21S and a molecular weight of 1200.27 g/mol. Its IUPAC name is [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate
PubChem CID161109553
Molecular FormulaC47H39Cl3F2N6O21S
Molecular Weight1200.27 g/mol
Exact Mass1198.09
IUPAC Name[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate
SMILESCON=C[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)COC(=O)c1ccc([N+](=O)[O-])cc1.CON=C[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H19Cl3FN3O12S.C21H20FN3O9/c1-42-31-12-21(30)24(44-26(35)15-4-8-17(9-5-15)33(38)39)22(13-43-25(34)14-2-6-16(7-3-14)32(36)37)45-46(40,41)23-11-19(28)18(27)10-20(23)29;1-13(12-33-20(26)14-3-7-16(8-4-14)24(28)29)19(18(22)11-23-32-2)34-21(27)15-5-9-17(10-6-15)25(30)31/h2-12,21-22,24H,13H2,1H3;3-11,13,18-19H,12H2,1-2H3/t21-,22-,24+;13-,18+,19+/m10/s1
InChIKeyUJMXRLPZKNBZAT-KCQMWALGSA-N
XLogP9.08
TPSA364.31 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.27
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate?
The IUPAC name of [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate (CID 161109553) is [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate is CON=C[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)COC(=O)c1ccc([N+](=O)[O-])cc1.CON=C[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate?
The InChIKey is UJMXRLPZKNBZAT-KCQMWALGSA-N. The full InChI is InChI=1S/C26H19Cl3FN3O12S.C21H20FN3O9/c1-42-31-12-21(30)24(44-26(35)15-4-8-17(9-5-15)33(38)39)22(13-43-25(34)14-2-6-16(7-3-14)32(36)37)45-46(40,41)23-11-19(28)18(27)10-20(23)29;1-13(12-33-20(26)14-3-7-16(8-4-14)24(28)29)19(18(22)11-23-32-2)34-21(27)15-5-9-17(10-6-15)25(30)31/h2-12,21-22,24H,13H2,1H3;3-11,13,18-19H,12H2,1-2H3/t21-,22-,24+;13-,18+,19+/m10/s1.
What are the key properties of [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate?
[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate has a molecular weight of 1200.27 g/mol, XLogP of 9.08, 25 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate is sourced from PubChem (CID 161109553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).