(1S,2R,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate

• ChemBase编号: 165601
• 分子式: C20H26O3
• 平均质量: 314.41864
• 单一同位素质量: 314.18819469
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](C=C2)[C@H]2[C@](CC1)(C(CC2)OC(=O)C)C
• Canonical SMILES: CC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h3,5,11,15-19H,4,6-10H2,1-2H3/t15-,16+,17+,18-,19?,20-/m0/s1
• InChIKey: OGUASZAAVFYYIL-KOUBEUHGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• IUPAC传统名: (1S,2R,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl acetate
• 别名: 17β-Acetoxyestra-4,6-dien-3-one; 17β-Hydroxyestra-4,6-dien-3-one Acetate; 6-Dehydro-19-nortestosterone Acetate; Dehydronandrolone; 6-Dehydro Nandrolone Acetate

登记号

• CAS号: 2590-41-2
• PubChem SID: 162259734
• PubChem CID: 46780581

理论计算性质

• Acid pKa: 19.69217
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.14458
• LogD (pH = 7.4): 3.14458
• Log P: 3.14458
• 摩尔折射率: 90.2228 cm^3
• 极化性: 35.00341 Å^3
• 极化表面积: 43.37 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; DMSO
• 外观: Pale Yellow Solid
• 熔点: 95-98°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - D229125

Tibolone intermediate.

参考文献

• Schottler, C., et al.: Biochem. Pharmacol., 23, 2867 (1974)
• Joannou, G., et al.: Steroids, 61, 18 (1974)
• Shetty, G., et al.: Endocrinology, 143, 3385 (1974)