Name: 5BETA-PREGNANE-3ALPHA,20ALPHA-DIOL
SKU: 80-92-2

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Basic Information

Molecular Structure:
CAS No.:	80-92-2
Name:	5BETA-PREGNANE-3ALPHA,20ALPHA-DIOL

Formula:	C₂₁H₃₆O₂
Molecular Weight:	320.516
Synonyms:	5β-Pregnane-3α,20α-diol (8CI);Diol (6CI,7CI);3α,20α-Dihydroxy-5β-pregnane;NSC 1612;NSC 47462;
EINECS:	201-313-7
Density:	1.053 g/cm³
Melting Point:	240-242 °C
Boiling Point:	435.9 °C at 760 mmHg
Flash Point:	191 °C
Appearance:	white solid
PSA:	40.46000
LogP:	4.38700

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Specification

The Pregnane-3,20-diol, (3α,5β,20S)-, with the CAS registry number 80-92-2, is also known as 3α,20α-Dihydroxy-5β-pregnane. It belongs to the product categories of Steroids; Biochemistry; Hydroxysteroids; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its EINECS registry number is 201-313-7. This chemical's molecular formula is C₂₁H₃₆O₂ and molecular weight is 320.51. What's more, its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-Hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol. It should be sealed preservation and put in a cool, dry place. In addition, it is white solid and can be used in organic synthesis.

Physical properties about Pregnane-3,20-diol, (3α,5β,20S)- are: (1)ACD/LogP: 5.21; (2)# of Rule of 5 Violations:1; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds:3; (6)Polar Surface Area: 18.46 Å²; (7)Index of Refraction: 1.531; (8)Molar Refractivity: 94.13 cm³; (9)Molar Volume: 304.2 cm³; (10)Surface Tension: 40.1 dyne/cm; (11)Density: 1.053 g/cm³; (12)Flash Point: 191 °C; (13)Enthalpy of Vaporization: 79.91 kJ/mol; (14)Boiling Point: 435.9 °C at 760 mmHg; (15)Vapour Pressure: 1.98E-09 mmHg at 25 °C; (16)Melting point: 240-242 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O[C@@H]4CC[C@]3([C@H](CC[C@H]2[C@@H]1CC[C@@H]([C@@]1(C)CC[C@@H]23)[C@@H](O)C)C4)C
(2) InChI: InChI=1/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1
(3) InChIKey: YWYQTGBBEZQBGO-BERLURQNBW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 2gm/kg (2000mg/kg)		Drugs in Japan Vol. 6, Pg. 709, 1982.
mouse	LD50	subcutaneous	> 2gm/kg (2000mg/kg)		Drugs in Japan Vol. 6, Pg. 709, 1982.
mouse	LDLo	intravenous	7mg/kg (7mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rat	LD	intraperitoneal	> 40mg/kg (40mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.

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Specification