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

• ChemBase编号: 165762
• 分子式: C28H33NO2
• 平均质量: 415.56712
• 单一同位素质量: 415.2511293
• SMILES: C1CC(=O)C=C2C1=C1[C@@H](CC2)[C@H]2[C@](C[C@@H]1c1ccc(cc1)NC)([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)NC)C1=C3CCC(=O)C=C3CC[C@@H]21
• InChI: InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1
• InChIKey: IBLXOBHABOVXDY-WKWWZUSTSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14S,15S,17R)-14-hydroxy-15-methyl-17-[4-(methylamino)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-(methylamino)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)-17-Hydroxy-11-[4-(methylamino)phenyl]-17-(1-propyn-1-yl)-estra-4,9-dien-3-one; N-Desmethyl-RU 486; RU 42633; N-Demethyl Mifepristone

登记号

• CAS号: 104004-96-8
• PubChem SID: 162259895
• PubChem CID: 10070462

理论计算性质

• Acid pKa: 12.865694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.44212
• LogD (pH = 7.4): 4.4972696
• Log P: 4.498022
• 摩尔折射率: 128.3461 cm^3
• 极化性: 48.19641 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methaol
• 外观: Pale Yellow Solid
• 熔点: 223-225°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D230950

A metabolite of Mifepristone (M343975).

参考文献

• Ringler, I., et al.: Metabolism, 13, 37 (1964)
• Gagne, D., et al.: J. Steroid. Biochem., 25, 315 (1964)
• Jang, G., et al.: Biochem. Pharmacol., 52, 753 (1964)
• Hild, S., et al.: Hum. Reprod., 15, 822 (1964)
• Gainer, E., et al.: Steroids, 68, 1005 (1964)