7-alpha-Hydroxydehydroepiandrosterone (53-00-9)

The IUPAC name of 7-alpha-Hydroxydehydroepiandrosterone is (3S,7S,8R,9S,10R,13S,14S)-3,7-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one. With the CAS registry number 53-00-9, it is also named as 7-Hydroxydehydroepiandrosterone. The product's category is Steroid. Moreover, this chemical is used as pharmaceutical intermediates. In addition, its molecular formula is C₁₉H₂₈O₃ and molecular weight is 304.43.

The other characteristics of 7-alpha-Hydroxydehydroepiandrosterone can be summarized as: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.11; (6)ACD/BCF (pH 7.4): 11.11; (7)ACD/KOC (pH 5.5): 195.02; (8)ACD/KOC (pH 7.4): 195.02; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 84.62 cm³; (15)Molar Volume: 254.9 cm³; (16)Polarizability: 33.54×10^-24cm³; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 254.1 °C; (20)Enthalpy of Vaporization: 84.89 kJ/mol; (21)Boiling Point: 473.3 °C at 760 mmHg; (22)Vapour Pressure: 6.04E-11 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/[C@@H](O)[C@H]1[C@@H]2CC3)\C[C@@H](O)CC4)C)C
(2)InChI:InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1
(3)InChIKey:OLPSAOWBSPXZEA-JIEICEMKBH
(4)Std. InChI:InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1
(5)Std. InChIKey:OLPSAOWBSPXZEA-JIEICEMKSA-N