Androsta-3,5-diene-3-carboxylicacid, 17-[[(1,1-dimethylethyl)amino]carbonyl]-, (17b)- (119169-78-7)

The Epristeride with the cas number 119169-78-7, is also called 17-beta-N-t-Butylcarboxamide-androst-3,5-diene-3-carboxylic acid. The systematic name is Androsta-3,5-diene-3-carboxylic acid, 17-(((1,1-dimethylethyl)amino)carbonyl)-, (17beta)- and IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid. This chemical belongs to the following classification code: (1)Drug / Therapeutic Agent ; (2)Inhibitor [alpha reductase].

Properties Computed from Structure: (1)Molecular Weight: 399.56618 [g/mol]; (2)Molecular Formula: C₂₅H₃₇NO₃; (3)XLogP3-AA: 5.1; (4)H-Bond Donor: 2; (5)H-Bond Acceptor: 3; (6)Rotatable Bond Count: 3; (7)Tautomer Count: 6; (8)Exact Mass: 399.277344; (9)MonoIsotopic Mass: 399.277344; (10)Topological Polar Surface Area: 66.4; (11)Heavy Atom Count: 29; (12)Formal Charge: 0; (13)Complexity: 788; (14)Isotope Atom Count: 0; (15)Defined Atom StereoCenter Count: 6; (16)Undefined Atom StereoCenter Count: 0; (17)Defined Bond StereoCenter Count: 0; (18)Undefined Bond StereoCenter Count: 0; (19)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)SMILES: C1C(C(O)=O)=CC2=CC[C@@H]3[C@@H]([C@@]2(C1)C)CC[C@@]1([C@H](CC[C@@H]31)C(=O)NC(C)(C)C)C
(2)InChI: InChI=1/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1
(3)InChIKey: VAPSMQAHNAZRKC-PQWRYPMOSA-N