Pregna-4,16-diene-3,20-dione (1096-38-4)

 The CAS register number of 16-Dehydroprogesterone is 1096-38-4. It also can be called as 4,16-Pregnadiene-3,20-dione and the IUPAC name about this chemical is (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one. It belongs to the following product categories, such as Pharmaceutical Raw Materials, Steroids and so on.

Physical properties about 16-Dehydroprogesterone are: (1)ACD/LogP: 3.82; (2)ACD/LogD (pH 5.5): 3.82; (3)ACD/LogD (pH 7.4): 3.82; (4)ACD/BCF (pH 5.5): 470.83; (5)ACD/BCF (pH 7.4): 470.83; (6)ACD/KOC (pH 5.5): 2849.97; (7)ACD/KOC (pH 7.4): 2849.97; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 34.14Ų; (11)Index of Refraction: 1.557; (12)Molar Refractivity: 90.65 cm³; (13)Molar Volume: 281.5 cm³; (14)Polarizability: 35.94x10^-24cm³; (15)Surface Tension: 42.2 dyne/cm; (16)Enthalpy of Vaporization: 72.18 kJ/mol; (17)Boiling Point: 461 °C at 760 mmHg; (18)Vapour Pressure: 1.11E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is limited evidence of a carcinogenic effect. When you are using it, wear suitable protective clothing and do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3/[C@@](C)([C@H]2CC[C@@]1(C(=C/C[C@H]1[C@@H]2CC3)\C(=O)C)C)CC4
(2)InChI: InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
(3)InChIKey: VRRHHTISESGZFN-RKFFNLMFBZ
(4)Std. InChI: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
(5)Std. InChIKey: VRRHHTISESGZFN-RKFFNLMFSA-N