(1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,8-trien-14-yl acetate

• ChemBase编号: 126885
• 分子式: C23H27ClO4
• 平均质量: 402.91108
• 单一同位素质量: 402.15978702
• SMILES: O=C1C=C[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@@]2([C@@](OC(=O)C)(C(=O)C)CC[C@@H]12)C)Cl)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C
• InChI: InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
• InChIKey: CGBCCZZJVKUAMX-DFXBJWIESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,8-trien-14-yl acetate
• IUPAC传统名: tardak
• 别名: Delmadinone acetate; 17-(Acetyloxy)-6-chloropregna-1,4,6-triene-3,20-dione; 17-Acetoxy-6-chloropregna-1,4,6-triene-3,20-dione; 17α-Acetoxy-6-chloropregna-1,4,6-triene-3,20-dione; 6-Chloro-17-hydroxypregna-1,4,6-triene-3,20-dione Acetate; Delminal; Estrex; RS 1301; Tardastrex; Tarden; Zenadrex; Δ1-Chlormadinone Acetate

登记号

• CAS号: 13698-49-2
• PubChem SID: 162221211
• PubChem CID: 10135765
• ATC码: QG03DX91
• Chemspider ID: 8311278
• 维基百科标题: Delmadinone_acetate

理论计算性质

• Acid pKa: 17.829681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7149696
• LogD (pH = 7.4): 3.7149696
• Log P: 3.7149696
• 摩尔折射率: 110.1829 cm^3
• 极化性: 42.21056 Å^3
• 极化表面积: 60.44 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; Methanol
• 外观: Light Tan Solid
• 熔点: 167-170°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D230665

Progesterone with antiestrogen and antiandrogen activity.

参考文献

• Brown-Grant, K., et al.: J. Endocrinol., 38, 145 (1967)
• Ferraresi, R., et al.: J. Allergy Clin. Immunol., 55, 25 (1967)