Androst-5-ene-7,17-dione,3-(acetyloxy)-, (3b)- (1449-61-2)

The Androst-5-en-3-ol-7,17-dione acetate, with CAS registry number 1449-61-2, belongs to the following product category: Pharmaceutical Raw Materials. It has the systematic name of 7,17-dioxoandrost-5-en-3-yl acetate. And its IUPAC name is (10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate. And the chemical formula of this chemical is C₂₁H₂₈O₄.

Physical properties of Androst-5-en-3-ol-7,17-dione acetate: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 45.56; (6)ACD/BCF (pH 7.4): 45.56; (7)ACD/KOC (pH 5.5): 535.61; (8)ACD/KOC (pH 7.4): 535.61; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 60.44 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 92.81 cm³; (15)Molar Volume: 291.9 cm³; (16)Polarizability: 36.79×10^-24cm³; (17)Surface Tension: 45.3 dyne/cm; (18)Enthalpy of Vaporization: 74.4 kJ/mol; (19)Vapour Pressure: 2.32E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)OC4CC[C@@]1(C)C(=C\C(=O)[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12)/C4
(2)InChI: InChI=1/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14?,15-,16-,19-,20-,21-/m0/s1
(3)InChIKey: VVSMJVQHDZUPIL-FQAVLMBTBQ
(4)Std. InChI: InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14?,15-,16-,19-,20-,21-/m0/s1
(5)Std. InChIKey: VVSMJVQHDZUPIL-FQAVLMBTSA-N