CAS No.16320-04-0,Gestrinone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16320-04-0
Name:	Gestrinone
Article Data:	4

Formula:	C₂₁H₂₄O₂
Molecular Weight:	308.42
Synonyms:	18,19-Dinor-17a-pregna-4,9,11-trien-20-yn-3-one,13-ethyl-17-hydroxy- (8CI);13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one;Dimetriose;Dimetrose;Nemestran;Tridomose;
EINECS:	685-143-2
Density:	1.189 g/cm³
Melting Point:	150-152 °C
Boiling Point:	507.638 °C at 760mmHg
Flash Point:	214.913 °C
Appearance:	Light yellow solid
PSA:	37.30000
LogP:	3.72280

Synthetic route

: 16320-04-0
gestrinone

: tetrahydrogestrinone-d4

Conditions

Conditions	Yield
With deuterium; platinum(IV) oxide In methanol for 0.916667h;	81%

: 16320-04-0
gestrinone

: 618903-56-3
Tetrahydrogestrinone

Conditions

Conditions	Yield
With hydrogen; platinum(IV) oxide In methanol for 0.916667h;	78%
With hydrogen; palladium 10% on activated carbon at 20℃; under 760.051 Torr; for 1h;	60%
With hydrogen; Lindlar's catalyst In ethanol at 20℃; for 0.5h;	30.1 mg
Multi-step reaction with 2 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure View Scheme

: 16320-04-0
gestrinone

: 54322-37-1
dihydrogestrinone

Conditions

Conditions	Yield
With pyridine; hydrogen; palladium on activated charcoal In methanol	75%
With hydrogen; Pd-BaSO4 In 1,4-dioxane atmospheric pressure;

: 2-(aminooxy)acetic acid hemihydrochloride

: 16320-04-0
gestrinone

: C23H27NO4

Conditions

Conditions	Yield
With potassium hydroxide In ethanol Heating;	75%

: 16320-04-0
gestrinone

: C23H31NO4

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 3: 55 percent / KOH / ethanol / 1 h / Heating View Scheme

: 16320-04-0
gestrinone

: C21H32O2

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 3: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 4: H2 / Pd/BaSO4 / dioxane / atmospheric pressure View Scheme

: 16320-04-0
gestrinone

: 14200-42-1
17β-Hydroxy-3-oxo-13β.17α-diaethyl-gonadien-(4.9)

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 3: H2 / Pd/BaSO4 / dioxane / atmospheric pressure View Scheme

Downstream Products

618903-56-3

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Specification

The Gestrinone, with the CAS registry number 16320-04-0, is also known as 13b-Ethyl-17a-ethynyl-D4,9,11-gonatriene-17b-ol-3-one. It belongs to the product categories of Active Pharmaceutical Ingredients; Hormone; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. This chemical's molecular formula is C₂₁H₂₄O₂ and molecular weight is 308.41. What's more, both its IUPAC name and systematic name are the same which is called (8S,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one. Gestrinone is a synthetic steroid hormone that acts as an anti-progestin and also has some androgenic activity.

Physical properties about Gestrinone are: (1)ACD/LogP: 3.314; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 194.21; (6)ACD/BCF (pH 7.4): 194.21; (7)ACD/KOC (pH 5.5): 1511.99; (8)ACD/KOC (pH 7.4): 1511.98; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 89.591 cm³; (15)Molar Volume: 259.447 cm³; (16)Polarizability: 35.517×10^-24cm³; (17)Surface Tension: 51.505 dyne/cm; (18)Density: 1.189 g/cm³; (19)Flash Point: 214.913 °C; (20)Enthalpy of Vaporization: 89.547 kJ/mol; (21)Boiling Point: 507.638 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C4\C=C3/C(=C2/C=C\[C@]1([C@@H](CC[C@]1(C#C)O)[C@@H]2CC3)CC)CC4
(2) InChI: InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
(3) InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	1gm/kg (1000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: OTHER CHANGES	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988.
rat	LDLo	intraperitoneal	1gm/kg (1000mg/kg)	SENSE ORGANS AND SPECIAL SENSES: VISUAL FIELD CHANGES: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988.
rat	LDLo	oral	1gm/kg (1000mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988.