(10S,11S,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5-tetraene-5,14-diol

• ChemBase编号: 165382
• 分子式: C20H22O2
• 平均质量: 294.38748
• 单一同位素质量: 294.16197994
• SMILES: c1cc(cc2c1C1=CC[C@]3([C@H]([C@@H]1CC2)CCC3(O)C#C)C)O
• Canonical SMILES: C#CC1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCc2c1ccc(c2)O
• InChI: InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7-8,12,17-18,21-22H,4,6,9-11H2,2H3/t17-,18+,19+,20?/m1/s1
• InChIKey: DUZHXWCAIBMQPI-QYRWZOIFSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2(7),3,5-tetraene-5,14-diol
• IUPAC传统名: (10S,11S,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2(7),3,5-tetraene-5,14-diol
• 别名: (17α)-19-Norpregna-1,3,5(10),9(11)-tetraen-20-yne-3,17-diol; 19-Nor-17α-pregna-1,3,5(10),9(11)-tetraen-20-yne-3,17-diol; 9,11-Dehydro Ethynyl Estradiol

登记号

• CAS号: 1231-96-5
• PubChem SID: 162259515
• PubChem CID: 71315174

理论计算性质

• Acid pKa: 9.571654
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6304703
• LogD (pH = 7.4): 3.6276085
• Log P: 3.630507
• 摩尔折射率: 88.2245 cm^3
• 极化性: 33.81014 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid
• 熔点: >130°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D229610

A degradation product of Ethynyl Estradiol (EE); an impurity of Ethynyl Estradiol (E685100).

参考文献

• Pang, C., et al.: Steroids, 23, 203 (1974)
• Leese, M., et al.: J. Med. Chem., 49, 7683 (1974)
• Krstic, N., et al.: Steroids, 72, 406 (1974)