(2S,3aS,5aR,6S,7R,9aR,9bS)-6-Hydroxymethyl-3-[(2E,4E)-(S)-6-hydroxy-1,5,9-trimethyl-deca-2,4,8-trien-(Z)-ylidene]-3a,6,9a-trimethyl-dodecahydro-cyclopenta[a]naphthalene-2,7-diol | 260436-31-5

• 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: (2S,3aS,5aR,6S,7R,9aR,9bS)-6-Hydroxymethyl-3-[(2E,4E)-(S)-6-hydroxy-1,5,9-trimethyl-deca-2,4,8-trien-(Z)-ylidene]-3a,6,9a-trimethyl-dodecahydro-cyclopenta[a]naphthalene-2,7-diol
• 英文别名: (2S,3Z,3aS,5aR,6S,7R,9aR,9bS)-3-[(3E,5E,7S)-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2,7-diol
• CAS: 260436-31-5
• 化学式: C₃₀H₄₈O₄
• 分子量: 472.709
• InChiKey: TUTOJRQOEGXAIY-KOKQKSESSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  80.9
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  甲氧基-三氟甲基苯 、 (2S,3aS,5aR,6S,7R,9aR,9bS)-6-Hydroxymethyl-3-[(2E,4E)-(S)-6-hydroxy-1,5,9-trimethyl-deca-2,4,8-trien-(Z)-ylidene]-3a,6,9a-trimethyl-dodecahydro-cyclopenta[a]naphthalene-2,7-diol 以 吡啶 为溶剂， 反应 0.5h， 生成 Wfqhrbsmjwgllw-hkdkckjssa-
  参考文献：
  名称：

  New Isomalabaricane Triterpenes from the Marine Sponge Stelletta globostellata That Induce Morphological Changes in Rat Fibroblasts

  摘要：

  Three new isomalabaricane triterpenes, 29-hydroxystelliferin D (2), 3-epi-29-hydroxystelliferin E (3), and 3-epi-29-hydroxystelliferin A (4), were isolated from the marine sponge Stelletta globostellata. Their structures, including absolute stereochemistry, were determined on the basis of spectral data and chemical methods. Rat fibroblasts treated with 0.2 mu M of 2-4 exhibited unusual morphological characteristics, followed by death in 5 days.

  DOI：

  10.1021/np990333d
• 作为产物：
  描述：

  3-epi-29-Hydroxystelliferin E 在 二异丁基氢化铝 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 以0.7 mg的产率得到(2S,3aS,5aR,6S,7R,9aR,9bS)-6-Hydroxymethyl-3-[(2E,4E)-(S)-6-hydroxy-1,5,9-trimethyl-deca-2,4,8-trien-(Z)-ylidene]-3a,6,9a-trimethyl-dodecahydro-cyclopenta[a]naphthalene-2,7-diol
  参考文献：
  名称：

  New Isomalabaricane Triterpenes from the Marine Sponge Stelletta globostellata That Induce Morphological Changes in Rat Fibroblasts

  摘要：

  Three new isomalabaricane triterpenes, 29-hydroxystelliferin D (2), 3-epi-29-hydroxystelliferin E (3), and 3-epi-29-hydroxystelliferin A (4), were isolated from the marine sponge Stelletta globostellata. Their structures, including absolute stereochemistry, were determined on the basis of spectral data and chemical methods. Rat fibroblasts treated with 0.2 mu M of 2-4 exhibited unusual morphological characteristics, followed by death in 5 days.

  DOI：

  10.1021/np990333d