methyl (1S,2S,7S,10R,11S,14S,15S)-5,14-dihydroxy-14-(2H3)methyl-2,15-dimethyl(13,13-2H2)tetracyclo[8.7.0.02,7.011,15]heptadec-4-ene-4-carboxylate

• ChemBase编号: 163761
• 分子式: C22H34O4
• 平均质量: 362.50296
• 单一同位素质量: 362.24570957
• SMILES: C1(=C(C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C)C)C)O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@]3(C)O)C
• InChI: InChI=1S/C22H34O4/c1-20-12-15(19(24)26-4)18(23)11-13(20)5-6-14-16(20)7-9-21(2)17(14)8-10-22(21,3)25/h13-14,16-17,23,25H,5-12H2,1-4H3/t13-,14+,16-,17-,20-,21-,22-/m0/s1
• InChIKey: QUTQPYZOFLCEEF-LZFPDHJISA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,2S,7S,10R,11S,14S,15S)-5,14-dihydroxy-14-(^2H₃)methyl-2,15-dimethyl(13,13-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-ene-4-carboxylate
• IUPAC传统名: methyl (1S,2S,7S,10R,11S,14S,15S)-5,14-dihydroxy-14-(^2H₃)methyl-2,15-dimethyl(13,13-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-ene-4-carboxylate
• 别名: (5α,17β)-3,17-Dihydroxy-17-(methyl-d3)-androst-2-ene-16,16-d2-2-carboxylic Acid Methyl Ester-d5; 2-Carboxy 3-Hydroxy Madol Methyl Ester-d5

登记号

• CAS号: 853904-67-3
• PubChem SID: 162257896
• PubChem CID: 54693840

理论计算性质

• Acid pKa: 7.8989935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.494928
• LogD (pH = 7.4): 3.3771248
• Log P: 3.4966574
• 摩尔折射率: 101.5311 cm^3
• 极化性: 40.0986 Å^3
• 极化表面积: 66.76 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: Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - C178572

Madol (M108000) derivative. Used in the preparation of doping agents.

参考文献

• Felzmann, W. et al.: Steroids 70, 103 (2005).