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875573-69-6

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Basic Information
CAS No.: 875573-69-6
Name: Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7a,17b)-
Article Data: 4
Molecular Structure:
Molecular Structure of 875573-69-6 (Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7a,17b)-)
Formula: C34H49F5O3S
Molecular Weight: 632.819
Synonyms: (7α,17β)-7-[9-(4,4,5,5,5-pentafluoropentyl)thio]nonyl]estra-1,3,5(10)- triene-3-diol-17oxyethyl;
EINECS: 1592732-453-0
Density: 1.19 g/cm3
Boiling Point: 631.4±55.0 °C(Predicted)
PSA: 71.83000
LogP: 10.23790
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Synthetic route
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

C6H9F5N2S*ClH

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Stage #1: (+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate; C6H9F5N2S*ClH With potassium hydroxide In N,N-dimethyl-formamide at 0 - 10℃; for 1.5h;
Stage #2: With acetic acid In ethyl acetate; N,N-dimethyl-formamide for 0.166667h;		85%
252947-01-6

1-methanesulfonyloxy-4,4,5,5,5-pentafluoropentane

C29H44O3S

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 48h; Inert atmosphere; Reflux;80%
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

148757-88-4

4,4,5,5,5-pentafluoro-1-pentanethiol

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
With sodium hydroxide In N,N-dimethyl acetamide; water at 20℃; for 0.6h; Product distribution / selectivity;
252947-01-6

1-methanesulfonyloxy-4,4,5,5,5-pentafluoropentane

BrH*C29H46N2O3S

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
With sodium hydroxide In N,N-dimethyl acetamide; water at 20℃; for 1h; Product distribution / selectivity;

C29H44O3

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: copper(I) bromide; lithium bromide / acetonitrile / 24 h / 20 °C
2: 2,2'-azobis(isobutyronitrile) / toluene / 1.5 h / Reflux
3: hydrazine hydrate / tetrahydrofuran / 4 h / 20 °C
4: potassium carbonate / acetonitrile / 48 h / Inert atmosphere; Reflux
View Scheme

C31H44O4

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 2,2'-azobis(isobutyronitrile) / toluene / 1.5 h / Reflux
2: hydrazine hydrate / tetrahydrofuran / 4 h / 20 °C
3: potassium carbonate / acetonitrile / 48 h / Inert atmosphere; Reflux
View Scheme

C33H48O5S

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrazine hydrate / tetrahydrofuran / 4 h / 20 °C
2: potassium carbonate / acetonitrile / 48 h / Inert atmosphere; Reflux
View Scheme
434-22-0

19-nortestosterone

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: toluene-4-sulfonic acid / 1 h / Reflux
2.1: N-Bromosuccinimide / N,N-dimethyl-formamide; water / 1.25 h / 0 - 7 °C / Inert atmosphere
2.2: 2 h / 0 °C / Reflux; Inert atmosphere
3.1: copper(I) bromide / tetrahydrofuran / 0.75 h / -20 °C / Inert atmosphere
3.2: 0.5 h / -20 - 20 °C
4.1: copper(I) bromide; lithium bromide / acetonitrile / 24 h / 20 °C
5.1: 2,2'-azobis(isobutyronitrile) / toluene / 1.5 h / Reflux
6.1: hydrazine hydrate / tetrahydrofuran / 4 h / 20 °C
7.1: potassium carbonate / acetonitrile / 48 h / Inert atmosphere; Reflux
View Scheme
148043-73-6

4,4,5,5,5-pentafluorpentan-1-ol

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: triethylamine / acetonitrile / 4 h / 20 °C / Inert atmosphere
2: potassium carbonate / acetonitrile / 48 h / Inert atmosphere; Reflux
View Scheme
Multi-step reaction with 3 steps
1: triethylamine / dichloromethane / 2 h / 20 °C / Cooling with ice
2: ethanol / Reflux
3: sodium hydroxide / water; methanol / 24 h / Inert atmosphere; Reflux
View Scheme
Multi-step reaction with 3 steps
1.1: thionyl chloride; triethylamine / dichloromethane / 2 h / 0 - 20 °C
2.1: isopropyl alcohol / 80 - 85 °C
3.1: potassium hydroxide / N,N-dimethyl-formamide / 1.5 h / 0 - 10 °C
3.2: 0.17 h
View Scheme
4999-76-2

3,17β-diacetoxy-estra-3,5-diene

875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: N-Bromosuccinimide / N,N-dimethyl-formamide; water / 1.25 h / 0 - 7 °C / Inert atmosphere
1.2: 2 h / 0 °C / Reflux; Inert atmosphere
2.1: copper(I) bromide / tetrahydrofuran / 0.75 h / -20 °C / Inert atmosphere
2.2: 0.5 h / -20 - 20 °C
3.1: copper(I) bromide; lithium bromide / acetonitrile / 24 h / 20 °C
4.1: 2,2'-azobis(isobutyronitrile) / toluene / 1.5 h / Reflux
5.1: hydrazine hydrate / tetrahydrofuran / 4 h / 20 °C
6.1: potassium carbonate / acetonitrile / 48 h / Inert atmosphere; Reflux
View Scheme
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Chemistry

Following is the structure of (7alpha,17beta)-7-[9-(4,4,5,5,5-pentafluoropentyl)thio]nonyl]estra-1,3,5(10)- triene-3-diol-17oxyethyl (CAS NO.875573-69-6):
                             
Empirical Formula: C34H49F5O3S

Specification

 (7alpha,17beta)-7-[9-(4,4,5,5,5-pentafluoropentyl)thio]nonyl]estra-1,3,5(10)- triene-3-diol-17oxyethyl , its cas register number 875573-69-6. It also can be called (7α,17β)-7-[9-(4,4,5,5,5-pentafluoropentyl)thio]nonyl]estra-1,3,5(10)- triene-3-diol-17oxyethyl .