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2141-17-5

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Basic Information
CAS No.: 2141-17-5
Name: 4-Hydroxy-Testosterone
Article Data: 24
Molecular Structure:
Molecular Structure of 2141-17-5 (4-Hydroxy-Testosterone)
Formula: C19H28O3
Molecular Weight: 304.43
Synonyms: Androst-4-en-3-one,4,17b-dihydroxy- (7CI,8CI);4-Hydroxytestosterone;
Density: 1.19 g/cm3
Melting Point: 222-223 °C
Boiling Point: 476.3 °C at 760 mmHg
Flash Point: 255.9 °C
PSA: 57.53000
LogP: 3.76490
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Specification

The Androst-4-en-3-one,4,17-dihydroxy-, (17β)-, with the CAS registry number 2141-17-5, is also known as (17β)-4,17-dihydroxyandrost-4-en-3-one. Its molecular formula is C19H28O3 and its molecular weight is 304.423820. Additionally, it has the IUPAC name (8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Other characteristics of the Androst-4-en-3-one,4,17-dihydroxy-, (17β)- can be summarised as followings: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 170.56; (6)ACD/BCF (pH 7.4): 168.54; (7)ACD/KOC (pH 5.5): 1377.76; (8)ACD/KOC (pH 7.4): 1361.42; (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: 84.42 cm3; (15)Molar Volume: 254.1 cm3; (16)Polarizability: 33.46×10-24cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 255.9 °C; (20)Enthalpy of Vaporization: 85.29 kJ/mol; (21)Boiling Point: 476.3 °C at 760 mmHg; (22)Vapour Pressure: 4.52E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C4C(\O)=C2/[C@]([C@H]1CC[C@@]3([C@@H](O)CC[C@H]3[C@@H]1CC2)C)(C)CC4
2.InChI: InChI=1/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1
3.InChIKey: BQOIJSIMMIDHMO-FBPKJDBXBD