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4717-40-2

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Basic Information
CAS No.: 4717-40-2
Name: 17a-Ethynylestriol
Article Data: 7
Molecular Structure:
Molecular Structure of 4717-40-2 (17a-Ethynylestriol)
Formula: C20H24O3
Molecular Weight: 312.4
Synonyms: 19-Norpregna-1,3,5(10)-trien-20-yne-3,16,17- triol,(16R,17R)-;
Density: 1.289 g/cm3
Boiling Point: 479.15 °C at 760 mmHg
Flash Point: 221.633 °C
PSA: 60.69000
LogP: 2.58340
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Specification

The cas register number of 17-Ethynylestriol is 4717-40-2. It also can be called as 17a-Ethynylestriol) and the Systematic name about this chemical is (8R,13S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.

Physical properties about 17-Ethynylestriol are: storage temp: (1)ACD/LogP: 2.70 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.7 ; (4)ACD/LogD (pH 7.4): 2.699 ; (5)ACD/BCF (pH 5.5): 66.332; (6)ACD/BCF (pH 7.4): 66.236; (7)ACD/KOC (pH 5.5): 700.809; (8)ACD/KOC (pH 7.4): 699.792; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 60.69 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 87.779 cm3; (15)Molar Volume: 242.443 cm3; (16)Surface Tension: 64.636 dyne/cm; (17)Density: 1.289 g/cm3; (18)Flash Point: 221.633 °C; (19)Enthalpy of Vaporization: 78.308 kJ/mol; (20)Boiling Point: 479.15 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: C[C@]12CCC3c4ccc(cc4CC[C@H]3C1C[C@H]([C@]2(C#C)O)O)O
2.InChI: InChI=1/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15?,16-,17?,18-,19+,20+/m1/s1
3.InChIKey: VSODIPLKPBLGCC-DFCHBNGBBF
4.Std. InChI: InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15?,16-,17?,18-,19+,20+/m1/s1.