(1'R,5'S,9'S,10'S,13'R)-5'-methyl-18'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[11.4.1.01,13.02,10.05,9]octadecan]-2'-en-6'-one

• ChemBase编号: 168115
• 分子式: C20H26O4
• 平均质量: 330.41804
• 单一同位素质量: 330.18310931
• SMILES: C1CC2(C[C@@]34[C@@]1(C1=CC[C@]5([C@H]([C@@H]1CC3)CCC5=O)C)O4)OCCO2
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@@]23[C@]1(CCC1(C3)OCCO1)O2
• InChI: InChI=1S/C20H26O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14H,2-4,6-12H2,1H3/t13-,14-,17-,18+,20+/m0/s1
• InChIKey: BAMMJXIMVWLRCU-YAUBAPCASA-N

名称和登记号

名称

• IUPAC标准名: (1'R,5'S,9'S,10'S,13'R)-5'-methyl-18'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[11.4.1.0^1,^1^3.0^2,^1^0.0^5,^9]octadecan]-2'-en-6'-one
• IUPAC传统名: (1'R,5'S,9'S,10'S,13'R)-5'-methyl-18'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[11.4.1.0^1,^1^3.0^2,^1^0.0^5,^9]octadecan]-2'-en-6'-one
• 别名: (5α,10α)-5,10-Epoxy-estr-9(11)-ene-3,17-dione Cyclic 3-(1,2-Ethanediyl Acetal)

登记号

• CAS号: 39931-87-8
• PubChem SID: 162262247
• PubChem CID: 10735192

理论计算性质

• Acid pKa: 19.862255
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8945613
• LogD (pH = 7.4): 2.8945613
• Log P: 2.8945613
• 摩尔折射率: 88.2298 cm^3
• 极化性: 35.11863 Å^3
• 极化表面积: 48.06 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; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 135-139°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E589205

Intermediate in the preparation of Mifepristone metabolites.

参考文献

• Nique, F., et al.: J. Steroid Biochem., Mol. Biol., 50, 21 (1994)
• Jiang, W., et al.: Steroids, 71, 949 (1994)
• Jin, C., et al.: Bioorg. Med. Chem. Lett., 17, 5754 (1994)