5α-cholesten-(8)-yl-(3β)-acetate | 5258-86-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 5α-cholesten-(8)-yl-(3β)-acetate
• 英文别名: (10S)-3c-Acetoxy-10r.13c-dimethyl-17c-((R)-1.5-dimethyl-hexyl)-(5tH.14tH)-Δ⁸-tetradecahydro-1H-cyclopenta[a]phenanthren；Essigsaeure-(5α-cholesten-(8)-yl-(3β)-ester)；5α-Cholesten-(8)-yl-(3β)-acetat；3β-Acetoxy-5α-cholesten-(8)；[(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• CAS: 5258-86-6
• 化学式: C₂₉H₄₈O₂
• 分子量: 428.699
• InChiKey: VDLGFFVBSBOWKP-UNXDECLESA-N

物化性质

• 熔点：
  124-126 °C
• 沸点：
  493.8±44.0 °C(Predicted)
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  过氧化氢苯甲酰 、 5α-cholesten-(8)-yl-(3β)-acetate 在 氯仿 作用下， 生成 acetic acid-[9-hydroxy-5α-cholesten-(8(14))-yl-(3β)-ester]
  参考文献：
  名称：

  Windaus; Linsert; Eckhardt, Justus Liebigs Annalen der Chemie, 1938, vol. 534, p. 22,30

  摘要：

  DOI：
• 作为产物：
  描述：

  (3S,5S,10S,13R,14R,17R)-10,13-二甲基-17-[(2R)-6-甲基庚烷-2-基]-2,3,4,5,6,7,11,12,14,15,16,17-十二氢-1H-环戊二烯并[a]菲-3-醇 生成 5α-cholesten-(8)-yl-(3β)-acetate
  参考文献：
  名称：

  Wieland; Benend, Chemische Berichte, 1943, vol. 554, p. 1,5

  摘要：

  DOI：

文献信息

• Wieland; Benend, Justus Liebigs Annalen der Chemie, 1943, vol. 554, p. 1,6
  作者：Wieland、Benend

  DOI：——

  日期：——
• Cholesterol and Companions. IV. Oxidation of ▵⁷-Stenols with Selenium Dioxide
  作者：Louis F. Fieser、Guy Ourisson

  DOI：10.1021/ja01114a004

  日期：1953.9
• 51. The application of the method of molecular rotation differences to steroids. Part VII. Olefinic unsaturation at the 8(9)-position
  作者：D. H. R. Barton、J. D. Cox

  DOI：10.1039/jr9490000214

  日期：——
• Electrical resistivity and thermoelectric power of molten gallium: Theory versus experiment
  作者：L. Ben Hassine、J. Auchet、J. G. Gasser

  DOI：10.1080/13642810208223160

  日期：2002.7

  We present our new accurate measurements on the electrical resistivity and thermopower of liquid gallium as a function of temperature. To interpret our experimental data we used, for the first time to our knowledge (earlier calculations used the pseudopotential formalism), ab initio calculations of the electrical resistivity rho(E) and of the thermoelectric power Q(E) of liquid gallium as functions of energy. This formalism has the great advantage of including a full- energy dependent calculation of the thermopower. To construct the phase shifts we used the experimental pair correlation function. To calculate the resistivity and thermopower we used both the structure factor obtained experimentally and that calculated with hard spheres. The results are compared and discussed. Various potentials based on the Hartree- Fock formalism and using different exchange contributions have been used. Overall agreement between calculation and experiment is obtained. It seems, however, that the Kohn- Sham value of the X-alpha Slater approximation gives results closer to experiment than the Slater value for both resistivity and thermopower. Subsequently, the problem of the sign of the thermopower of liquid metals is discussed and explained.
• Fieser,L. F.; Fieser,M., Steroids <New York 1959> S. 244; deutsche Ausgabe: Steroide <Weinheim 1961> S. 269
  作者：Fieser,L. F.、Fieser,M.

  DOI：——

  日期：——