Halobetasol propionate

The Halobetasol propionate, with the CAS registry number 66852-54-8, is also known as Ulobetasol propionate. This chemical's molecular formula is C₂₅H₃₁ClF₂O₅ and molecular weight is 484.96. Its IUPAC name is called [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,
9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate. This chemical can be used for ease of cortical hormone-sensitive skin inflammation and itching symptoms. Its classification codes Anti-inflammatory [topical]; Cardiovascular Agents; Drug / Therapeutic Agent; Vasoconstrictor agents. This chemical is used for ease of cortical hormone-sensitive skin inflammation and itching symptoms.

Physical properties of Halobetasol propionate: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.73; (4)ACD/LogD (pH 7.4): 3.73; (5)ACD/BCF (pH 5.5): 400.27; (6)ACD/BCF (pH 7.4): 400.27; (7)ACD/KOC (pH 5.5): 2537.27; (8)ACD/KOC (pH 7.4): 2537.26; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 117.84 cm³; (14)Molar Volume: 369.6 cm³; (15)Surface Tension: 47.4 dyne/cm; (16)Density: 1.31 g/cm³; (17)Flash Point: 298.9 °C; (18)Enthalpy of Vaporization: 98.31 kJ/mol; (19)Boiling Point: 570.7 °C at 760 mmHg; (20)Vapour Pressure: 2.12E-15 mmHg at 25°C.

Preparation: this chemical can be prepared by 6α, 9 - difluoro-11β, 17,21 - trihydroxy-16β-progesterone (steroid) -1,4 - diene -3,20 - dione -17 propionate (Ⅰ) and methanesulfonyl chloride. This reaction will need pyridine and DMF.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)[C@]3(OC(=O)CC)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)[C@@H](F)C[C@H]4[C@@H]2C[C@@H]3C)C)C
(2)InChI: InChI=1/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
(3)InChIKey: BDSYKGHYMJNPAB-LICBFIPMBR

The toxicity data is as follows: