(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 170509
• 分子式: C20H26O2
• 平均质量: 298.41924
• 单一同位素质量: 298.19328007
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2=C)[C@H]2[C@](CC1)([C@H](CC2)O)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16,18,22H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,18-,19+,20-/m0/s1
• InChIKey: NFDPYPMRHKQTDM-NHWXPXPKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (17β)-17-Hydroxy-6-methyleneandrosta-1,4-dien-3-one; Methylene Boldenone,; 17β-Hydroxy Exemestane

登记号

• CAS号: 122370-91-6
• PubChem SID: 164226419
• PubChem CID: 11392371

理论计算性质

• Acid pKa: 19.377699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.30262
• LogD (pH = 7.4): 3.3026202
• Log P: 3.3026202
• 摩尔折射率: 89.8492 cm^3
• 极化性: 34.62599 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; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 134-136°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H942340

A metabolite of Exemestane; exerts biological effects as an androgen.

参考文献

• Howell, A., et al.: Lancet, 365, 60 (2005)
• Goss, P., et al.: Clin. Cancer Res., 10, 5717 (2005)
• Buzdar, A., et al.: Lancet Oncol., 7, 633 (2005)
• Coates, A., et al.: J. Clin. Oncol., 25, 486 (2005)
• Jordan, V., et al.: Steroids, 72, 7 (2005)