(1S,2R,10R,14R,15S)-15-ethyl-14-ethynyl-14-hydroxy(2,4,4,6,8,8-2H6)tetracyclo[8.7.0.02,7.011,15]heptadeca-6,12-dien-5-one

• ChemBase编号: 169621
• 分子式: C21H26O2
• 平均质量: 310.42994
• 单一同位素质量: 310.19328007
• SMILES: C1CC(=O)C=C2[C@H]1[C@@H]1[C@@H](CC2)C2[C@](CC1)([C@](C=C2)(O)C#C)CC
• Canonical SMILES: C#C[C@]1(O)C=CC2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C21H26O2/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/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16?,17-,18-,19?,20+,21+/m1/s1
• InChIKey: SIGSPDASOTUPFS-XGGDNPRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,14R,15S)-15-ethyl-14-ethynyl-14-hydroxy(2,4,4,6,8,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,12-dien-5-one
• IUPAC传统名: (1S,2R,10R,14R,15S)-15-ethyl-14-ethynyl-14-hydroxy(2,4,4,6,8,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,12-dien-5-one
• 别名: (17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,15-dien-20-yn-3-one-d6; SH B 331-d6; Gestodene-d6

登记号

• PubChem SID: 162263753
• PubChem CID: 46780428

理论计算性质

• LogD (pH = 7.4): 3.4557824
• Log P: 3.4557824
• 摩尔折射率: 92.9881 cm^3
• 极化性: 35.607704 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
• Acid pKa: 17.083544
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4557824

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 200-202°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G368252

Labelled Gestodene. Orally active gestogen with progesterone-like profile of activity. Used in combination with estrogen as oral contraceptive.

参考文献

• Duesterberg, B., et al.: Contraception, 24, 673 (1981)
• Duesterberg, B., et al.: Seroids, 43, 43 (1981)
• Losert, W., et al.: Arzneim.-Forsch., 35, 459 (1981)