Name: Galeterone
SKU: 851983-85-2

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Basic Information

Molecular Structure:
CAS No.:	851983-85-2
Name:	Galeterone
Article Data:	9

Formula:	C₂₆H₃₂N₂O
Molecular Weight:	388.553
Synonyms:	VN/124-1;(3beta)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-ol;
EINECS:	806-537-4
Density:	1.28 g/cm³
Melting Point:	189-190 °C
Boiling Point:	564.5 °C at 760 mmHg
Flash Point:	295.2 °C
PSA:	38.05000
LogP:	5.81080

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Specification

The TOK-001 is an organic compound with the formula C₂₆H₃₂N₂O. The systematic name of this chemical is (3β)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol. With the CAS registry number 851983-85-2, it is also named as VN/124-1.

Physical properties about TOK-001 are: (1)ACD/LogP: 6.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.1; (4)ACD/LogD (pH 7.4): 6.28; (5)ACD/BCF (pH 5.5): 22906.17; (6)ACD/BCF (pH 7.4): 34789.3; (7)ACD/KOC (pH 5.5): 40741.48; (8)ACD/KOC (pH 7.4): 61877.13; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.05 Å²; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 115.63 cm³; (15)Molar Volume: 301.5 cm³; (16)Polarizability: 45.84×10^-24cm³; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 295.2 °C; (20)Enthalpy of Vaporization: 89.23 kJ/mol; (21)Boiling Point: 564.5 °C at 760 mmHg; (22)Vapour Pressure: 1.4E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]2C/C1=C/C[C@@H]6[C@@H]([C@@]1(C)CC2)CC[C@@]5(C(\n3c4ccccc4nc3)=C/C[C@H]56)C
(2)InChI: InChI=1/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
(3)InChIKey: PAFKTGFSEFKSQG-PAASFTFBBC
(4)Std. InChI: InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
(5)Std. InChIKey: PAFKTGFSEFKSQG-PAASFTFBSA-N