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

• ChemBase编号: 167203
• 分子式: C27H31NO2
• 平均质量: 401.54054
• 单一同位素质量: 401.23547924
• SMILES: C1CC(=O)C=C2C1=C1[C@@H](CC2)[C@H]2[C@](C[C@@H]1c1ccc(cc1)N)([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)C1=C3CCC(=O)C=C3CC[C@@H]21
• InChI: InChI=1S/C27H31NO2/c1-3-13-27(30)14-12-24-22-10-6-18-15-20(29)9-11-21(18)25(22)23(16-26(24,27)2)17-4-7-19(28)8-5-17/h4-5,7-8,15,22-24,30H,6,9-12,14,16,28H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1
• InChIKey: MIPBCIAEOBOEKD-YEEPMTPTSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14S,15S,17R)-17-(4-aminophenyl)-14-hydroxy-15-methyl-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)-17-(4-aminophenyl)-14-hydroxy-15-methyl-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-Aminophenyl)-17-hydroxy-17-(1-propyn-1-yl)-estra-4,9-dien-3-one; RU 42848; Didesmethyl Mifepristone; Didemethyl Mifepristone

登记号

• CAS号: 104004-92-4
• PubChem SID: 162261336
• PubChem CID: 16654965

理论计算性质

• Acid pKa: 12.865694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1682863
• LogD (pH = 7.4): 4.195952
• Log P: 4.1963177
• 摩尔折射率: 122.8527 cm^3
• 极化性: 46.352413 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 2
• 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: >232°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D439550

A metabolite of Mifepristone.

参考文献

• Heikinheimo, O., et al.: J. Steroid Biochem., 26, 279 (1987)
• Brogden, R., et al.: Drugs, 45, 384 (1987)
• Shi, Y., et al.: Contraception, 48, 133 (1987)
• Jang, G., et al.: Biochem. Pharmacol., 52, 753 (1987)
• Gainer, E., et al.: Steroids, 68, 1005 (1987)