(10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one

• ChemBase编号: 169624
• 分子式: C21H24O2
• 平均质量: 308.41406
• 单一同位素质量: 308.17763001
• SMILES: C1C(=O)C=C2C(=C3[C@@H](CC2)[C@H]2[C@](C=C3)([C@](CC2)(O)C#C)CC)C1
• Canonical SMILES: CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C
• InChI: InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
• InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-5-one
• IUPAC传统名: gestrinone
• 别名: (17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one; 13-Ethyl-17α-ethynyl-17β-hydroxygona-4,9,11-trien-3-one; A 46745; Dimetriose; Dimetrose; Nemestran; R 2323; RU 2323; Tridomose; Gestrinone

登记号

• CAS号: 16320-04-0
• PubChem SID: 162263756
• PubChem CID: 27812

理论计算性质

• Acid pKa: 17.881264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8506377
• LogD (pH = 7.4): 2.8506377
• Log P: 2.8506377
• 摩尔折射率: 93.7255 cm^3
• 极化性: 35.3689 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Light Yellow Solid
• 熔点: 150-152°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G368800

Steroidal antiestrogen, antiprogestogen, analog of Norgestrienone. Antigonadotropin.Controlled substance.

参考文献

• Azadian-Boulanger, G., et al.: Am. J. Obstet. Gynecol., 125, 1049 (1976)
• Thomas, E.J., et al.: Br. Med. J., 294, 272 (1976)
• Coutinho, E.M., et al.: Fertil. Steril., 49, 418 (1976)