The CAS registry number of Ethylestrenol is 965-90-2. The IUPAC name is (8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol. Its EINECS registry number is 213-523-6. In addition, the molecular formula is C20H32O and the molecular weight is 288.47. It belongs to the class of Antibiotics and it is a nandrolone derivative and lacks the 3-keto functional group. What's more, it is used as pharmaceutical intermediates.
Physical properties about this chemical are: (1)ACD/LogP: 6.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.51; (4)ACD/LogD (pH 7.4): 6.51; (5)ACD/BCF (pH 5.5): 52497.72; (6)ACD/BCF (pH 7.4): 52497.72; (7)ACD/KOC (pH 5.5): 83225.91; (8)ACD/KOC (pH 7.4): 83225.91; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 87.62 cm3; (15)Molar Volume: 276.2 cm3; (16)Polarizability: 34.73 ×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 167.4 °C; (20)Enthalpy of Vaporization: 75.41 kJ/mol; (21)Boiling Point: 401.4 °C at 760 mmHg; (22)Vapour Pressure: 4.09E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@]2(CC[C@H]1[C@H]4[C@H](CC[C@@]12C)[C@@H]3\C(=C/CCC3)CC4)CC
(2)InChI: InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
(3)InChIKey: AOXRBFRFYPMWLR-XGXHKTLJBV
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 666700ug/kg (666.7mg/kg) | Drugs in Japan Vol. 6, Pg. 113, 1982. |
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