6-[3-Hydroxy-17-oxoestra-1,3,5(10)-trien-7beta-yl]hexanenitrile.
In the title compound, C(24)H(31)NO(2), ring B adopts a conformation between the boat and twisted-boat forms. This conformation best accommodates adverse intramolecular H.H interactions between the H atoms of the 7beta-substituent and the two nearest ring H atoms. The tilt angle between rings A and D is 28.6 (1) degrees.
Yamamoto
Chishou
C
Interdisciplinary Graduate School of Engineering, Kyushu University, 6-1 Kasuga-koh-en, Kasuga-shi, Fukuoka 816-8580, Japan.
Matsumoto
Taisuke
T
Watanabe
Masataka
M
Hitzer
Eckhard M S
EM
Mataka
Shuntaro
S
Thiemann
Thies
T
D001665:Binding Sites; D001943:Breast Neoplasms / Q000175:diagnosis / Q000188:drug therapy; D018360:Crystallography, X-Ray; D004962:Estranes / Q000138:chemical synthesis / Q000737:chemistry*; D004970:Estrone / Q000031:analogs & derivatives / Q000737:chemistry* / Q000378:metabolism; D005260:Female; D006801:Humans; D006860:Hydrogen Bonding; D009570:Nitriles / Q000737:chemistry* / Q000378:metabolism
C487160:6-(3-Hydroxy-17-oxoestra-1,3,5(10)-trien-7beta-yl)hexanenitrile; D004962:Estranes; D009570:Nitriles; D004970:Estrone