19-CARBOXYANDROST-4-ENE-3,17-DIONE

The CAS registry number of Androst-4-en-19-oicacid, 3,17-dioxo- is 4757-95-3. The IUPAC name is (8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid. In addition, the molecular formula is C₁₉H₂₄O₄ and the molecular weight is 316.39. It is a kind of pale-yellow solid and belongs to the classes of Intermediates Fine Chemicals; Pharmaceuticals; Steroids.

Physical properties about this chemical are: (1)ACD/LogP : 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -1.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 60.44 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 83.36 cm³; (15)Molar Volume: 250.1 cm³; (16)Polarizability: 33.05 ×10^-24cm³; (17)Surface Tension: 53.3 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 285 °C; (20)Enthalpy of Vaporization: 87.34 kJ/mol; (21)Boiling Point: 524.4 °C at 760 mmHg; (22)Vapour Pressure: 2.11E-12 mmHg at 25°C.

Preparation of Androst-4-en-19-oicacid, 3,17-dioxo-: it can be prepared by 19-hydroxy-androst-4-ene-3,17-dione. This reaction will need reagent Jones reagent and solvent acetone. The yield is about 48%.

Uses of Androst-4-en-19-oicacid, 3,17-dioxo-: it can be used to get estr-5(10)-ene-3,17-dione. This reaction will need reagent pyridine. The reaction time is 30 minutes by heating. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@]31/C(=C\C(=O)CC1)CC[C@H]4[C@@H]2CCC(=O)[C@]2(CC[C@H]34)C
(2)InChI: InChI=1/C19H24O4/c1-18-8-7-15-13(14(18)4-5-16(18)21)3-2-11-10-12(20)6-9-19(11,15)17(22)23/h10,13-15H,2-9H2,1H3,(H,22,23)/t13-,14-,15-,18-,19+/m0/s1
(3)InChIKey: SCHKUIWXIYXQFK-UNTXSKPGBC