Androsta-5,16-dien-3-ol,17-(3-pyridinyl)-, acetate (ester), (3b)- (154229-18-2)

The Abiraterone acetate, with the cas registry number 154229-18-2, has the systematic name of (3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate. It belongs to the following product categories: Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. And the molecular formula of the chemical is C₂₆H₃₃NO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 6.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 34168; (6)ACD/BCF (pH 7.4): 55820; (7)ACD/KOC (pH 5.5): 53108; (8)ACD/KOC (pH 7.4): 86762; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.19 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 114.773 cm³; (15)Molar Volume: 343.042 cm³; (16)Polarizability: 45.5×10^-24cm³; (17)Surface Tension: 47.458 dyne/cm; (18)Density: 1.141 g/cm³; (19)Flash Point: 260.249 °C; (20)Enthalpy of Vaporization: 77.666 kJ/mol; (21)Boiling Point: 506.709 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@@H]2C/C1=C/C[C@@H]4[C@@H]([C@@]1(C)CC2)CC[C@@]3(C(=C/C[C@H]34)\c5cccnc5)C)C
(2)InChI: InChI=1/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
(3)InChIKey: UVIQSJCZCSLXRZ-UBUQANBQBI