delmadinone

The Delmadinone, with the CAS registry number 15262-77-8, is also known as 6-Chloro-17α-hydroxy-1,4,6-pregnatrien-3,20-dione. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. Its EINECS number is 239-306-6. This chemical's molecular formula is C₂₁H₂₅ClO₃ and molecular weight is 360.87. What's more, its systematic name is 6-Chloro-17-hydroxypregna-1,4,6-triene-3,20-dione. This chemical is used for control of reproduction and undesirable social behavior in dogs and cats. 

Physical properties of Delmadinone are: (1)ACD/LogP: 2.637; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 59.47; (6)ACD/BCF (pH 7.4): 59.47; (7)ACD/KOC (pH 5.5): 648.11; (8)ACD/KOC (pH 7.4): 648.10; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.37 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 96.947 cm³; (15)Molar Volume: 283.927 cm³; (16)Polarizability: 38.433×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.271 g/cm³; (19)Flash Point: 265.298 °C; (20)Enthalpy of Vaporization: 90.564 kJ/mol; (21)Boiling Point: 515.058 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C=C/[C@]4(C(=C/1)C(\Cl)=C/[C@@H]2[C@@H]4CC[C@@]3([C@@](O)(C(=O)C)CC[C@@H]23)C)C
(2)Std. InChI: InChI=1S/C21H25ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10-11,14-16,25H,5-6,8-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1
(3)Std. InChIKey: ZSAMZEYLGUEVJW-TTYLFXKOSA-N