Androstano[3,2-c]isoxazol-17-ol,17-methyl-, (5a,17b)- (360-66-7)

The Androisoxazole with the cas number 360-66-7 is also called Androstano[3,2-c]isoxazol-17-ol,17-methyl-, (5a,17b)-. The systematic name is (1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2]oxazol-1-ol. Its molecular formula is C₂₁H₃₁NO₂.

The properties of the chemical are: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.3; (4)ACD/LogD (pH 7.4): 5.3; (5)ACD/BCF (pH 5.5): 6230.93; (6)ACD/BCF (pH 7.4): 6230.94; (7)ACD/KOC (pH 5.5): 18102.26; (8)ACD/KOC (pH 7.4): 18102.26; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.26 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 93.73 cm³; (15)Molar Volume: 295.3 cm³; (16)Polarizability: 37.16×10^-24cm³; (17)Surface Tension: 44.6 dyne/cm; (18)Enthalpy of Vaporization: 75.68 kJ/mol; (19)Vapour Pressure: 3.5×10^-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@]5(C)CC[C@H]4[C@H]3[C@@H]([C@]2(Cc1c(noc1)C[C@@H]2CC3)C)CC[C@@]45C
(2)InChI: InChI=1/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
(3)InChIKey: NSYTUNFHWYMMHU-IYRCEVNGBX

The toxicity data is as follows: