Pregnan-20-one,3,21-dihydroxy-, (3a,5a)- (567-02-2)

The 3alpha,21-Dihydroxy-5alpha-pregnan-20-one, with CAS registry number 567-02-2, has the systematic name of (3α,5α)-3,21-dihydroxypregnan-20-one. Its IUPAC name is 2-hydroxy-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3, 4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone. What's more, its EINECS is 209-300-8.

Physical properties of 3alpha,21-Dihydroxy-5alpha-pregnan-20-one: (1)ACD/LogP: 4.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.27; (4)ACD/LogD (pH 7.4): 4.27; (5)ACD/BCF (pH 5.5): 1033.09; (6)ACD/BCF (pH 7.4): 1033.08; (7)ACD/KOC (pH 5.5): 5001.71; (8)ACD/KOC (pH 7.4): 5001.69; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 94.1 cm³; (15)Molar Volume: 299.8 cm³; (16)Polarizability: 37.3×10^-24cm³; (17)Surface Tension: 44.1 dyne/cm; (18)Enthalpy of Vaporization: 84.48 kJ/mol; (19)Vapour Pressure: 8.07E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CO)[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/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
(3)InChIKey: CYKYBWRSLLXBOW-GDYGHMJCBB
(4)Std. InChI: InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
(5)Std. InChIKey: CYKYBWRSLLXBOW-GDYGHMJCSA-N