(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-2',16'-dimethyl-15'-(2-methyl-1,3-dioxolan-2-yl)-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-ol

• ChemBase编号: 168114
• 分子式: C25H38O6
• 平均质量: 434.56562
• 单一同位素质量: 434.26683894
• SMILES: [C@@]12([C@@]3([C@H](C[C@@H]4[C@@H]1CC[C@]1([C@H]4CC[C@@]1(C1(C)OCCO1)O)C)O3)CC1(CC2)OCCO1)C
• Canonical SMILES: C[C@@]12CCC3(C[C@]42O[C@H]4C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(O)C1(C)OCCO1)C)OCCO3
• InChI: InChI=1S/C25H38O6/c1-20-8-9-23(29-12-13-30-23)15-24(20)19(31-24)14-16-17(20)4-6-21(2)18(16)5-7-25(21,26)22(3)27-10-11-28-22/h16-19,26H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,21+,24+,25-/m1/s1
• InChIKey: DJFFGYOVKDHICP-VCACCMGRSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-2',16'-dimethyl-15'-(2-methyl-1,3-dioxolan-2-yl)-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-ol
• IUPAC传统名: (1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-2',16'-dimethyl-15'-(2-methyl-1,3-dioxolan-2-yl)-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-ol
• 别名: (5α,6α)-5,6-Epoxy-17-hydroxy-pregnane-3,20-dione Cyclic Bis(1,2-ethanediyl Acetal); (5α,6α)-Epoxy-17α-hydroxy-pregnane-3,20-dione-3,20-bis(ethyleneketal)

登记号

• CAS号: 3496-78-4
• PubChem SID: 162262246
• PubChem CID: 71316375

理论计算性质

• Acid pKa: 12.648898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1973825
• LogD (pH = 7.4): 3.19738
• Log P: 3.1973825
• 摩尔折射率: 112.4316 cm^3
• 极化性: 45.798786 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 1
• 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: White Solid

详细说明

Toronto Research Chemicals - E589201

A byproduct formed during Medroxyprogesteron synthesis.

参考文献

• Takeda, K., et al.: Chem. Pharm. Bull., 12, 1433 (1964)