(16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5⁽¹⁰⁾-triene-3-carboxylic acid

Base Information

• Chemical Name: (16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5⁽¹⁰⁾-triene-3-carboxylic acid
• CAS No.: 1401938-15-5
• Molecular Formula: C₂₇H₂₇NO₄
• Molecular Weight: 429.516

Synonyms:(16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5⁽¹⁰⁾-triene-3-carboxylic acid

Chemical Property of (16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5⁽¹⁰⁾-triene-3-carboxylic acid

Chemical Property:

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Technology Process of (16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5⁽¹⁰⁾-triene-3-carboxylic acid

There total 1 articles about (16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5⁽¹⁰⁾-triene-3-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 40.0%

3-carboxamidobenzaldehyde (126534-87-0) + (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid (2455-37-0) → (16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5(10)-triene-3-carboxylic acid (1401938-15-5)

Guidance literature:

3-carboxamidobenzaldehyde; (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid; With potassium hydroxide; In ethanol; water; for 0.5h; Reflux;

With hydrogenchloride; In ethanol; water;

Reference yield: 48.0%

(16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5(10)-triene-3-carboxylic acid (1401938-15-5) → (16E,17β)-16-(3-carbamoylbenzylidene)-17-hydroxyestra-1,3,5(10)-triene-3-carboxylic acid (1401938-16-6)

Guidance literature:

With methanol; sodium tetrahydroborate; In dichloromethane; at 20 ℃; for 2h;

Reference yield:

(16E)-16-(3-carbamoylbenzylidene)-17-oxoestra-1,3,5(10)-triene-3-carboxylic acid (1401938-15-5) → (3-{[(16β,17β)-17-hydroxy-3-(hydroxymethyl)estra-1(10),2,4-trien-16-yl]methyl}benzamide) (1318265-15-4)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium tetrahydroborate / methanol; dichloromethane / 1 h / 20 °C

2.1: palladium 10% on activated carbon; hydrogen / methanol / 36 h / 20 °C

3.1: (benzotriazol-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C

3.2: 20 °C

With sodium tetrahydroborate; (benzotriazol-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; palladium 10% on activated carbon; hydrogen; N-ethyl-N,N-diisopropylamine; In methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/ml200093v

upstream raw materials:

3-carboxamidobenzaldehyde

(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-carboxylic acid

Downstream raw materials:

(3-{[(16β,17β)-17-hydroxy-3-(hydroxymethyl)estra-1(10),2,4-trien-16-yl]methyl}benzamide)

(3-{[(16β,17β)-3-(bromomethyl)-17-hydroxyestra-1(10),2,4-trien-16-yl]methyl}benzamide)

(16E,17β)-16-(3-carbamoylbenzylidene)-17-hydroxyestra-1,3,5(10)-triene-3-carboxylic acid

(16β,17β)-16-(3-carbamoylbenzyl)-17-hydroxyestra-1(10),2,4-triene-3-carboxylic acid

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