(1'S,2'R,7'R,8'R,10'R,11'S,14'R,15'S)-8'-(2H3)methyl-2',15'-dimethyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-7',14'-diol

• ChemBase编号: 167836
• 分子式: C26H42O6
• 平均质量: 450.60808
• 单一同位素质量: 450.29813906
• SMILES: [C@@]12([C@]([C@@H](C[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@]1(C1(C)OCCO1)O)C)C)(CC1(CC2)OCCO1)O)C
• Canonical SMILES: C[C@@H]1C[C@@H]2[C@@H]([C@@]3([C@@]1(O)CC1(OCCO1)CC3)C)CC[C@]1([C@H]2CC[C@]1(O)C1(C)OCCO1)C
• InChI: InChI=1S/C26H42O6/c1-17-15-18-19(21(2)9-10-24(16-25(17,21)27)31-13-14-32-24)5-7-22(3)20(18)6-8-26(22,28)23(4)29-11-12-30-23/h17-20,27-28H,5-16H2,1-4H3/t17-,18-,19+,20+,21-,22+,25-,26-/m1/s1
• InChIKey: WOEHXCDLEYXISO-VDZXKKFXSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,7'R,8'R,10'R,11'S,14'R,15'S)-8'-(^2H₃)methyl-2',15'-dimethyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-7',14'-diol
• IUPAC传统名: (1'S,2'R,7'R,8'R,10'R,11'S,14'R,15'S)-8'-(^2H₃)methyl-2',15'-dimethyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-7',14'-diol
• 别名: 5,17-Dihydroxy-6α-methyl-5α-pregnane-3,20-dione Cyclic Bis(ethylene Acetal); (5β,17α)-Dihydroxy-6α-(methyl-d3)-pregnane-3,20-dione-3,20-bis(ethyleneketal)

登记号

• PubChem SID: 162261969
• PubChem CID: 71316254

理论计算性质

• Acid pKa: 12.630716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4755554
• LogD (pH = 7.4): 3.4755528
• Log P: 3.4755554
• 摩尔折射率: 119.0518 cm^3
• 极化性: 48.28257 Å^3
• 极化表面积: 77.38 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D453272

An intermediate for the synthesis of labelled progestogens