CAS No.5289-74-7,Hydroxyecdysone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5289-74-7
Name:	Hydroxyecdysone
Article Data:	22
Cas Database

Formula:	C₂₇H₄₄O₇
Molecular Weight:	480.642
Synonyms:	5b-Cholest-7-en-6-one, 2b,3b,14,20,22,25-hexahydroxy-, (22R)- (8CI);5b-Cholest-7-en-6-one, 2b,3b,14,20,22b,25-hexahydroxy- (7CI);(+)-Ecdysterone;20-Hydroxy-a-ecdysone;20R-Hydroxyecdysone;2b,3b,14a,20b,22a,25-Hexahydroxycholest-7-en-6-one;2b,3b,14a,20b,22a,25b-Hexahydroxycholest-7-en-6-one;Commisterone;Ecdysten;Ecdysteron;Ekdisten;Isoinokosterone;Polypodin A;Polypodine C;THE 7;b-Ecdysone;b-Ecdysterone;β-ecdysone;
EINECS:	811-097-1
Density:	1.28 g/cm³
Melting Point:	242-244 °C
Boiling Point:	702.1 °C at 760 mmHg
Flash Point:	392.4 °C
Solubility:	alcohol: soluble
Appearance:	white powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25-36-26
PSA:	138.45000
LogP:	1.85400

Synthetic route

: (8R,20R,22R)-2β,3β,20,22,25-pentahydroxy-8,13-cyclo-13,14-seco-5β-cholestane-6,14-dione

: 5289-74-7
20-Hydroxyecdysone

Conditions

Conditions	Yield
With sodium hydroxide In methanol for 2.5h; Heating;	89%

: 115040-67-0
14alpha-Hydroperoxy-20-hydroxyecdysone

A: 5289-74-7
20-Hydroxyecdysone

B: (8R,20R,22R)-2β,3β,20,22,25-pentahydroxy-8,13-cyclo-13,14-seco-5β-cholestane-6,14-dione

Conditions

Conditions	Yield
With iron(II) sulfate In tetrahydrofuran; water Ambient temperature; pH=3;	A 5% B 85%

: (2S,3R,5R,9R,10R,13R,14S,17S)-14-Hydroxy-17-((1R,2R)-5-hydroxy-1,2-diisopropoxy-1,5-dimethyl-hexyl)-2,3-diisopropoxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-6-one

: 5289-74-7
20-Hydroxyecdysone

Conditions

Conditions	Yield
With lithium In tetrahydrofuran; ammonia for 1h;	82%

: 135024-06-5
(20R,22R)-22-hydroxy-2β,3β,14,20,25-pentakis-(trimethyl-silanyloxy)-5β-cholest-7-en-6-one

A: 5289-74-7
20-Hydroxyecdysone

B: 123238-67-5
(20R,22S)-2β,3β,14,20,22,25-hexahydro-5β-cholest-7-en-6-one

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃;	A 80% B n/a

: 19974-12-0
22-Dehydro-20-hydroxyecdysone

A: 5289-74-7
20-Hydroxyecdysone

B: 123238-67-5
(20R,22S)-2β,3β,14,20,22,25-hexahydro-5β-cholest-7-en-6-one

Conditions

Conditions	Yield
With lithium tri-t-butoxyaluminum hydride In tetrahydrofuran 1) -78 deg C, 3h, 2) 20 deg C, 1h;	A 6% B 68%
Yield given. Yields of byproduct given;
With lithium tri-t-butoxyaluminum hydride Yield given. Multistep reaction. Yields of byproduct given;

: 41451-87-0
Turkesterone

: 5289-74-7
20-Hydroxyecdysone

Conditions

Conditions	Yield
With sodium nitrite; palladium on activated charcoal In ethanol; water under 760 Torr; for 1h;	67%

: 1450761-60-0
(20R,22R)-2β,3β,14α,25-tetrahydroxy-20,22-(butan-2-yl)boranediyldioxy-5β-cholest-7-en-6-one

: 5289-74-7
20-Hydroxyecdysone

Conditions

Conditions	Yield
With dihydrogen peroxide In tetrahydrofuran; water for 0.166667h;	58%

: (20R,22R)-6-ethoxy-5β-cholesta-6,8(14)-diene-2β,3β,20,22,25-pentol

A: 5289-74-7
20-Hydroxyecdysone

B: 115040-67-0
14alpha-Hydroperoxy-20-hydroxyecdysone

Conditions

Conditions	Yield
With oxalic acid In methanol for 6h; Ambient temperature; darkness;	A 9% B 57%

: 1373335-50-2
2,3-didehydro-2,3-dideoxy-20-hydroxyecdysone

A: 5289-74-7
20-Hydroxyecdysone

B: 2,3-di-epi-20-hydroxyαecdysone

Conditions

Conditions	Yield
With pyridine; osmium(VIII) oxide	A 54% B 32%

: 19404-87-6, 84507-62-0
20-hydroxyecdysone-2,3,22-triacetate

: 5289-74-7
20-Hydroxyecdysone

Conditions

Conditions	Yield
With potassium hydroxide In methanol Heating;

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Specification

The IUPAC name of Beta-Ecdysone is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one. With the CAS registry number 5289-74-7, it is also named as Ecdysterone. The product's categories are Miscellaneous Natural Products; Steroids; Natural Plant Extract. Besides, it is white powder, which should be sealed in dark, cool dry place at 2-8 °C. In addition, its molecular formula is C₂₇H₄₄O₇ and molecular weight is 480.64.

The other characteristics of Beta-Ecdysone can be summarized as: (1)ACD/LogP: -0.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.25; (8)ACD/KOC (pH 7.4): 12.25; (9)#H bond acceptors: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 72.45 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 127.81 cm³; (15)Molar Volume: 375.2 cm³; (16)Polarizability: 50.66×10^-24cm³; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 392.3 °C; (20)Melting Point: 242-244 °C; (21)Enthalpy of Vaporization: 117.45 kJ/mol; (22)Boiling Point: 702.1 °C at 760 mmHg; (23)Vapour Pressure: 8.7E-23 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Please do not breathe dust. And in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing to avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1\C=C3/[C@@H]([C@]2(C[C@H](O)[C@H](O)C[C@@H]12)C)CC[C@]4([C@@]3(O)CC[C@@H]4[C@](O)(C)[C@H](O)CCC(O)(C)C)C
(2)InChI: InChI=1/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
(3)InChIKey: NKDFYOWSKOHCCO-YPVLXUMRBN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	6400mg/kg (6400mg/kg)		Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 66, Pg. 551, 1970.
mouse	LD50	oral	> 9gm/kg (9000mg/kg)		Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 66, Pg. 551, 1970.