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2205-78-9

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Basic Information
CAS No.: 2205-78-9
Name: 19-Nor-17-alpha-pregna-3,5-dien-20-yne-3,17-diol, diacetate
Molecular Structure:
Molecular Structure of 2205-78-9 (19-Nor-17-alpha-pregna-3,5-dien-20-yne-3,17-diol, diacetate)
Formula: C24H30O4
Molecular Weight: 382.5
Synonyms: 19-Nor-17a-pregna-3,5-dien-20-yne-3,17-diol,diacetate (6CI,7CI,8CI);17-Ethynyl-19-norandrosta-3,5-diene-3,17b-diol diacetate;19-Nor-17a-pregna-3,5-dien-20-yne-3,17b-diol diacetate;SC 6091;
Density: 1.16g/cm3
Melting Point: 167-169 °C(Solv: methanol (67-56-1))
Boiling Point: 499 °C at 760 mmHg
Flash Point: 246.1 °C
PSA: 52.60000
LogP: 4.55110
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Specification

The 19-Nor-17-alpha-pregna-3,5-dien-20-yne-3,17-diol, diacetate, with CAS registry number 2205-78-9,  has the systematic name of (17β)-17-ethynylestra-3,5-diene-3,17-diyl diacetate. And its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate. What's more, its classification codes are Hormone, Reproductive Effect.

Physical properties of 19-Nor-17-alpha-pregna-3,5-dien-20-yne-3,17-diol, diacetate: (1)ACD/LogP: 5.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.42; (4)ACD/LogD (pH 7.4): 5.42; (5)ACD/BCF (pH 5.5): 7707.16; (6)ACD/BCF (pH 7.4): 7707.16; (7)ACD/KOC (pH 5.5): 21078.01; (8)ACD/KOC (pH 7.4): 21078.01; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 105.81 cm3; (15)Molar Volume: 327.6 cm3; (16)Polarizability: 41.94×10-24cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Enthalpy of Vaporization: 76.72 kJ/mol; (19)Vapour Pressure: 4.33E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O\C4=C\C3=C\C[C@@H]2[C@H](CC[C@]1([C@H]2CC[C@]1(C#C)OC(=O)C)C)[C@H]3CC4)C
(2)InChI: InChI=1/C24H30O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,6,14,19-22H,7-13H2,2-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
(3)InChIKey: YEYKVQBNDAWJJW-ZUYVPRDGBP
(4)Std. InChI: InChI=1S/C24H30O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,6,14,19-22H,7-13H2,2-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
(5)Std. InChIKey: YEYKVQBNDAWJJW-ZUYVPRDGSA-N