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5704-03-0

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Basic Information
CAS No.: 5704-03-0
Name: Testosterone phenylacetate
Molecular Structure:
Molecular Structure of 5704-03-0 (Testosterone phenylacetate)
Formula: C27H34O3
Molecular Weight: 406.565
Synonyms: (10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-phenylacetate;(17β)-3-Oxoandrost-4-en-17-yl phenylacetate;benzeneacetic acid, (17β)-3-oxoandrost-4-en-17-yl ester;Testosterone phenylacetate [USAN];
Density: 1.14 g/cm3
Boiling Point: 534.544 °C at 760 mmHg
Flash Point: 229.028 °C
Solubility: 8.97mg/L(25 oC)
PSA: 43.37000
LogP: 5.67280
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Specification

The CAS register number of Testosterone phenylacetate is 5704-03-0. It also can be called as Androst-4-en-3-one, 17-((phenylacetyl)oxy)- and the IUPAC name about this chemical is (10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-phenylacetate. The molecular formula about this chemical is C27H34O3 and the molecular weight is 406.56. Classification code about this chemical is Androgen.

Physical properties about Testosterone phenylacetate are: (1)ACD/LogP: 5.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 28289; (6)ACD/BCF (pH 7.4): 28289; (7)ACD/KOC (pH 5.5): 53463; (8)ACD/KOC (pH 7.4): 53463; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 43.37Å2; (12)Index of Refraction: 1.578; (13)Molar Refractivity: 117.411 cm3; (14)Molar Volume: 353.81 cm3; (15)Polarizability: 46.545x10-24cm3; (16)Surface Tension: 46.947 dyne/cm; (17)Flash Point: 229.028 °C; (18)Enthalpy of Vaporization: 81.078 kJ/mol; (19)Boiling Point: 534.544 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C5\C=C3/[C@]([C@H]2CC[C@@]4([C@@H](OC(=O)Cc1ccccc1)CC[C@H]4[C@@H]2CC3)C)(C)CC5
(2)InChI: InChI=1/C27H34O3/c1-26-14-12-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)30-25(29)16-18-6-4-3-5-7-18/h3-7,17,21-24H,8-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
(3)InChIKey: WIJSFCWRMNIREB-ZLQWOROUBH
(4)Std. InChI: InChI=1S/C27H34O3/c1-26-14-12-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)30-25(29)16-18-6-4-3-5-7-18/h3-7,17,21-24H,8-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
(5)Std. InChIKey: WIJSFCWRMNIREB-ZLQWOROUSA-N