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128-20-1

Basic Information
CAS No.: 128-20-1
Name: Eltanolone
Article Data: 4
Molecular Structure:
Molecular Structure of 128-20-1 (Eltanolone)
Formula: C21H34O2
Molecular Weight: 318.5
Synonyms: 5b-Pregnan-20-one, 3a-hydroxy- (6CI,8CI);3-Deoxo-3a-hydroxy-5b-dihydroprogesterone;3a,5b-Pregnanolone;3a,5b-Tetrahydroprogesterone;3a-Hydroxy-20-oxo-5b-pregnane;3a-Hydroxy-5b,17b-pregnan-20-one;3a-Hydroxy-5b-pregnan-20-one;3a-Hydroxy-5b-tetrahydroprogesterone;5b-Pregnan-3a-ol-20-one;5b-Pregnane-3a-ol-20-one;Eltanolone;KABI2213;NSC 82867;Pregnan-3a-ol-20-one;Pregnanolone;Pregnanolone II;SKF 6455;U 2340;
Density: 1.053g/cm3
Melting Point: 149 °C
Boiling Point: 431.2 °C at 760 mmHg
Flash Point: 183.9 °C
Solubility: 8mg/L(room temperature)
Appearance: Solid.
Hazard Symbols: HarmfulXn
Risk Codes: 40
Safety: 22-36
PSA: 37.30000
LogP: 4.59520
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Specification

The Eltanolone, with the CAS registry number 128-20-1, has the systematic name of (3alpha,5beta)-3-hydroxypregnan-20-one. It belongs to the product categories of Pharmaceutical Intermediates and Steroids. And the molecular formula of the chemical is C21H34O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.89; (4)ACD/LogD (pH 7.4): 4.89; (5)ACD/BCF (pH 5.5): 3071.58; (6)ACD/BCF (pH 7.4): 3071.58; (7)ACD/KOC (pH 5.5): 10910.6; (8)ACD/KOC (pH 7.4): 10910.6; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 92.57 cm3; (15)Molar Volume: 302.3 cm3; (16)Polarizability: 36.69 ×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.053 g/cm3; (19)Flash Point: 183.9 °C; (20)Enthalpy of Vaporization: 79.29 kJ/mol; (21)Boiling Point: 431.2 °C at 760 mmHg; (22)Vapour Pressure: 3.05E-09 mmHg at 25°C.

The chemical may cause carcinogenic effect, so you'd better wear suitable protective clothing and do not breathe the dust while you are dealing with it.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C)[C@@H]2[C@]1(CC[C@H]4[C@H]([C@@H]1CC2)CC[C@@H]3C[C@H](O)CC[C@@]34C)C
(2)InChI: InChI=1/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-/m1/s1
(3)InChIKey: AURFZBICLPNKBZ-YZRLXODZBF

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 66mg/kg (66mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rat LD50 intravenous 27500ug/kg (27.5mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.