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17021-26-0

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Basic Information
CAS No.: 17021-26-0
Name: Calusterone
Molecular Structure:
Molecular Structure of 17021-26-0 (Calusterone)
Formula: C21H32O2
Molecular Weight: 316.484
Synonyms: Androst-4-en-3-one,17b-hydroxy-7b,17-dimethyl- (8CI);Testosterone, 7b,17-dimethyl-(6CI);17b-Hydroxy-7b,17-dimethylandrost-4-en-3-one;7b,17-Dimethyltestosterone;7b,17a-Dimethyltestosterone;Calusterone;Methosarb;NSC88536;U 22550;
Density: 1.09g/cm3
Melting Point: 127-129°
Boiling Point: 441 °C at 760 mmHg
Flash Point: 188 °C
PSA: 37.30000
LogP: 4.51530
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Specification

The Androst-4-en-3-one,17-hydroxy-7,17-dimethyl-, (7b,17b)-, with CAS registry number 17021-26-0, has the systematic name of (7beta,17beta)-17-hydroxy-7,17-dimethylandrost-4-en-3-one. Besides this, it is also called Calusterone. Its classification codes are Antineoplastic, Drug / Therapeutic Agent and Human Data. And the chemical formula of this chemical is C21H32O2.

Physical properties of Androst-4-en-3-one,17-hydroxy-7,17-dimethyl-, (7b,17b)-: (1)ACD/LogP: 4.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.51; (4)ACD/LogD (pH 7.4): 4.51; (5)ACD/BCF (pH 5.5): 1571.07; (6)ACD/BCF (pH 7.4): 1571.07; (7)ACD/KOC (pH 5.5): 6752.03; (8)ACD/KOC (pH 7.4): 6752.03; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 92.38 cm3; (15)Molar Volume: 289.8 cm3; (16)Polarizability: 36.62×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 188 °C; (20)Enthalpy of Vaporization: 80.59 kJ/mol; (21)Boiling Point: 441 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3/[C@]([C@H]2CC[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2[C@@H](C)C3)C)(C)CC4
(2)InChI: InChI=1/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
(3)InChIKey: IVFYLRMMHVYGJH-PVPPCFLZBH
(4)Std. InChI: InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
(5)Std. InChIKey: IVFYLRMMHVYGJH-PVPPCFLZSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo oral 257mg/kg/12W- (257mg/kg) GASTROINTESTINAL: GASTRITIS Tumori. Vol. 62, Pg. 79, 1976.