Name: Eltanolone
SKU: 128-20-1

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Basic Information

Molecular Structure:
CAS No.:	128-20-1
Name:	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:	Xn
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.

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Specification