B-SITOSTERONE

The Stigmast-5-en-3-one is an organic compound with the formula C₂₉H₄₈O. The IUPAC name of this chemical is (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-Ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 51529-11-4, it is also named as β-Sitosterone. Besides, its molecular weight is 412.69.

Physical properties about Stigmast-5-en-3-one are: (1)ACD/LogP: 10.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.31; (4)ACD/LogD (pH 7.4): 10.31; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 9728496; (8)ACD/KOC (pH 7.4): 9728496; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 17.07 Å²; (12)Index of Refraction: 1.515; (13)Molar Refractivity: 127.81 cm³; (14)Molar Volume: 423.2 cm³; (15)Polarizability: 50.66×10^-24 cm³; (16)Surface Tension: 36.6 dyne/cm; (17)Density: 0.97 g/cm³; (18)Flash Point: 208.1 °C; (19)Enthalpy of Vaporization: 76.7 kJ/mol; (20)Boiling Point: 498.7 °C at 760 mmHg; (21)Vapour Pressure: 4.41E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25?,26+,27+,28+,29-/m1/s1
(2)InChIKey: KYOFIJXMVNQYFC-VCVIHXEEBG
(3)Std. InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25?,26+,27+,28+,29-/m1/s1
(4)Std. InChIKey: KYOFIJXMVNQYFC-VCVIHXEESA-N