(10S,11S,14S,15S,17R)-14-hydroxy-15-methyl-17-{4-[(2H3)methyl(methyl)amino]phenyl}-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase编号: 174626
• 分子式: C29H35NO2
• 平均质量: 429.5937
• 单一同位素质量: 429.26677937
• SMILES: C1CC(=O)C=C2C1=C1[C@@H](CC2)[C@H]2[C@](C[C@@H]1c1ccc(cc1)N(C)C)([C@](CC2)(O)C#CC)C
• Canonical SMILES: CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
• InChI: InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
• InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14S,15S,17R)-14-hydroxy-15-methyl-17-{4-[(^2H₃)methyl(methyl)amino]phenyl}-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC传统名: (10S,11S,14S,15S,17R)-14-hydroxy-15-methyl-17-{4-[(^2H₃)methyl(methyl)amino]phenyl}-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• 别名: (11β,17β)-11-[4-(Dimethylamino-d3)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one; RU-486-d3; RU-38486-d3; Mifegyne-d3; Mifeprex-d3; Mifestone-d3; VGX 410-d3; Mifepristone-d3

登记号

• PubChem SID: 164230536
• PubChem CID: 46782374

理论计算性质

• Acid pKa: 12.865694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.038118
• LogD (pH = 7.4): 5.1319485
• Log P: 5.1332874
• 摩尔折射率: 132.5809 cm^3
• 极化性: 50.04145 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 74-76°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M343977

A labelled progesterone receptor antagonist with partial agonist activity. Abortifacient.

参考文献

• Healy, D.L., et al.: J. Clin. Endocrinol. Metab., 57, 863 (1983)
• Rauch, M., et al.: Eur. J. Biochem., 148, 213 (1983)
• Baulieu, E.E., et al.: Science, 245, 1351 (1983)
• Brogden, R.N., et al.: Drugs, 45, 384 (1993)