(14R)-14-ethynyl-14-hydroxy-15-methyl(2,4,4,6,8,8-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 175614
• 分子式: C20H26O2
• 平均质量: 298.41924
• 单一同位素质量: 298.19328007
• SMILES: C1C(=O)C=C2C(C1)C1C(CC2)C2C(CC1)([C@](CC2)(O)C#C)C
• Canonical SMILES: C#C[C@]1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12
• InChI: InChI=1S/C20H26O2/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/h1,12,15-18,22H,4-11H2,2H3/t15?,16?,17?,18?,19?,20-/m0/s1
• InChIKey: VIKNJXKGJWUCNN-BROHZWGRSA-N

名称和登记号

名称

• IUPAC标准名: (14R)-14-ethynyl-14-hydroxy-15-methyl(2,4,4,6,8,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (14R)-14-ethynyl-14-hydroxy-15-methyl(2,4,4,6,8,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: 4-Estren-17α-ethynyl-17β-ol-3-one-d6; 17α-Ethynyl-19-nortestosterone-d6; 19-Norethisterone-d6; 19-Norethindrone-2,2,4,6,6,10-d6; Norethindrone-2,2,4,6,6,10-d6

登记号

• PubChem SID: 164231524
• PubChem CID: 57347645

理论计算性质

• Acid pKa: 17.594933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.217228
• LogD (pH = 7.4): 3.217228
• Log P: 3.217228
• 摩尔折射率: 87.4245 cm^3
• 极化性: 34.003754 Å^3
• 极化表面积: 37.3 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
• 外观: White Crystalline Solid
• 熔点: 207-209°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N676002

Labelled progesteron. Norethindrone and acetate in combination with estrogen as contraceptive (oral). It is reasonably anticipated to be a human carcinogen.

参考文献

• Schroff, A. P., et al.: Anal. Profiles Drug Subs., 4, 268 (1975)
• Singh, H., et al.: Am. J. Obstet. Gynecol., 135, 409 (1975)
• Toews, M., et al.: Curr. Ther. Res, 41, 509 (1975)