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5alpha-Pregnan-3alpha-ol-20-one

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Name

5alpha-Pregnan-3alpha-ol-20-one

EINECS N/A
CAS No. 516-54-1 Density 1.053g/cm3
PSA 37.30000 LogP 4.59520
Solubility chloroform: 20 mg/mL, clear, colorless Melting Point 176-178°
Formula C21H34O2 Boiling Point 431.2°Cat760mmHg
Molecular Weight 318.5 Flash Point 183.9°C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 516-54-1 (ALLOPREGNAN-3ALPHA-OL-20-ONE) Hazard Symbols N/A
Synonyms

5a-Pregnan-20-one, 3a-hydroxy- (6CI,8CI);(+)-3a-Hydroxy-5a-pregnan-20-one;(3a)-Allopregnanolone;(3a,5a)-3-Hydroxypregnan-20-one;3a,5a-Pregnanolone;3a,5a-THP;3a,5a-Tetrahydroprogesterone;3a-Hydroxy-5a-dihydroprogesterone;3a-Hydroxy-5a-pregnan-20-one;3a-Hydroxy-5a-pregnane-20-one;5a-Pregnane-3a-ol-20-one;Allopregnan-3a-ol-20-one;Allopregnanolone;Allotetrahydroprogesterone;

Article Data 12

5alpha-Pregnan-3alpha-ol-20-one Specification

The 5alpha-Pregnan-3alpha-ol-20-one, its cas register number is 516-54-1. It also can be called as 5-alpha-Pregnan-20-one, 3-alpha-hydroxy- and the IUPAC name about this chemical is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about 5alpha-Pregnan-3alpha-ol-20-one are: (1)ACD/LogP: 4.89; (2)ACD/LogD (pH 5.5): 4.89; (3)ACD/LogD (pH 7.4): 4.89; (4)ACD/BCF (pH 5.5): 3071.58; (5)ACD/BCF (pH 7.4): 3071.58; (6)ACD/KOC (pH 5.5): 10910.6; (7)ACD/KOC (pH 7.4): 10910.6; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 92.57 cm3; (14)Molar Volume: 302.3 cm3; (15)Polarizability: 36.69x10-24cm3; (16)Surface Tension: 39 dyne/cm; (17)Enthalpy of Vaporization: 79.29 kJ/mol; (18)Vapour Pressure: 3.05E-09 mmHg at 25°C

When you are using this chemical, please be cautious, you need not breathe dust and remeber avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
(2)Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
(3)InChI: InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 
(4)InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intravenous 20mg/kg (20mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rabbit LDLo unreported 7mg/kg (7mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rat LDLo intravenous 15mg/kg (15mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.

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