CAS No.82034-46-6,Loteprednol etabonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	82034-46-6
Name:	Loteprednol etabonate
Article Data:	4

Formula:	C₂₄H₃₁ClO₇
Molecular Weight:	466.959
Synonyms:	Alrex;CDDD 5604;HGP 1;Lotemax;
EINECS:	200-010-0
Density:	1.31 g/cm³
Melting Point:	220.5-223.5 °C
Boiling Point:	600.1 °C at 760 mmHg
Flash Point:	316.7 °C
Solubility:	<1mg/L(23 oC)
PSA:	99.13000
LogP:	3.91650

Synthetic route

: 49715-04-0
chlorosulfuric acid chloromethyl ester

: 17α-ethoxycarbonyloxy-11β-hydroxy-3-oxoandrosta-1,4-diene-17β-carboxylic acid

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
With tetra(n-butyl)ammonium hydrogensulfate; sodium hydrogencarbonate In dichloromethane at 20℃; for 2h; Time;	92.8%

: C24H33NO6

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
With dipotassium peroxodisulfate; potassium chloride for 3.5h; Reflux;	92.6%

: 593-71-5
Chloroiodomethane

: 17α-[(ethoxycarbonyl)oxy]-11β-hydroxy-3-oxoandrosta-1,4-diene-17β-carboxylic ethoxycarboxylic anhydride

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
Stage #1: 17α-[(ethoxycarbonyl)oxy]-11β-hydroxy-3-oxoandrosta-1,4-diene-17β-carboxylic ethoxycarboxylic anhydride With sodium ethanolate In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 24h; Large scale; Stage #2: Chloroiodomethane In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 2h; Large scale;	89%

: 50-24-8
prednisolon

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium periodate / methanol; water / 0.5 h / Heating; Large scale 2.1: triethylamine / dichloromethane / 0.5 h / 0 - 10 °C / Large scale 3.1: sodium ethanolate / N,N,N,N,N,N-hexamethylphosphoric triamide / 24 h / 20 °C / Large scale 3.2: 2 h / 20 °C / Large scale View Scheme
Multi-step reaction with 4 steps 1: sodium periodate / tetrahydrofuran; methanol; water / 2 h / 20 °C 2: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 3 h / 20 °C 3: diethylamine / water / pH 2 - 3 4: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 2 h / 20 °C View Scheme

: 37927-29-0
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0 02,7. 011,15]heptadeca-3,6-diene-14-carboxylic acid

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 3 h / 20 °C 2: diethylamine / water / pH 2 - 3 3: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 2 h / 20 °C View Scheme

: C26H30N2O6

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium hydrogencarbonate; glycidyl methyl ether / 15 h / 50 - 60 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 3: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme

: C26H30N2O6

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium acetate; epichlorohydrin / 15 h / 50 - 60 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 3: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme

: 1,4-androstadien-11β-hydroxy-3-one-17α-hydroxynitrile

: 82034-46-6
Loteprednol etabonate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: potassium carbonate; copper(I) trifluoromethanesolfonate toluene complex / tetrahydrofuran / 5 h / Inert atmosphere; Reflux 2: potassium hydrogencarbonate; glycidyl methyl ether / 15 h / 50 - 60 °C / Inert atmosphere 3: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 4: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme
Multi-step reaction with 4 steps 1: caesium carbonate; copper(l) iodide / 2-methyltetrahydrofuran / 5 h / Inert atmosphere; Reflux 2: potassium acetate; epichlorohydrin / 15 h / 50 - 60 °C / Inert atmosphere 3: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 4: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme

Yield

Multi-step reaction with 4 steps
1: potassium carbonate; copper(I) trifluoromethanesolfonate toluene complex / tetrahydrofuran / 5 h / Inert atmosphere; Reflux
2: potassium hydrogencarbonate; glycidyl methyl ether / 15 h / 50 - 60 °C / Inert atmosphere
3: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere
4: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux
View Scheme

Multi-step reaction with 4 steps
1: caesium carbonate; copper(l) iodide / 2-methyltetrahydrofuran / 5 h / Inert atmosphere; Reflux
2: potassium acetate; epichlorohydrin / 15 h / 50 - 60 °C / Inert atmosphere
3: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere
4: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux
View Scheme

: 82034-46-6
Loteprednol etabonate

: 207670-55-1
(8S,10S,13S,14S,17R)-17-Ethoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid chloromethyl ester

Conditions

Conditions	Yield
With sulfuryl dichloride; triethylamine In toluene at -20 - 22℃; for 4h;	89%

: 82034-46-6
Loteprednol etabonate

: (8S,9S,10R,13S,14S,17R)-17-Ethoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid chloromethyl ester

Conditions

Conditions	Yield
With acetic anhydride; dimethyl sulfoxide at 22℃; for 72h;	72%

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Specification

The IUPAC name of Loteprednol etabonate is chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate. With the CAS registry number 82034-46-6, it is also named as Chloromethyl 11beta,17-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate, 17-(ethyl carbonate). The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Steroids; APIs.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 8; (6)Index of Refraction: 1.57; (7)Molar Refractivity: 116.47 cm³; (8)Molar Volume: 354.6 cm³; (9)Polarizability: 46.17×10^-24 cm³; (10)Surface Tension: 53.2 dyne/cm; (11)Flash Point: 316.7 °C; (12)Enthalpy of Vaporization: 102.49 kJ/mol; (13)Boiling Point: 600.1 °C at 760 mmHg; (14)Vapour Pressure: 6.65E-17 mmHg at 25°C; (15)Rotatable Bond Count: 7; (16)Tautomer Count: 3; (17)Exact Mass: 466.175831; (18)MonoIsotopic Mass: 466.175831; (19)Topological Polar Surface Area: 99.1; (20)Heavy Atom Count: 32; (21)Complexity: 882; (22)Defined Atom StereoCenter Count: 7.

Preparation of Loteprednol etabonate: It can be obtained by the following reaction.

Uses of Loteprednol etabonate: It is an ophthalmic corticosteroid which can be used as an anti-inflammatory drug. The drug has little or no effect on intraocular pressure.

People can use the following data to convert to the molecule structure.
1. SMILES:ClCOC(=O)[C@@]1(OC(=O)OCC)CC[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C
2. InChI:InChI=1/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1

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