(1S,2R,10S,11S,14R,15S)-14-[2-(1-ethoxyethoxy)(2H2)acetyl]-14-hydroxy-2,15-dimethyl(1,4,4,8,8,16,16-2H7)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase编号: 168341
• 分子式: C25H36O6
• 平均质量: 432.54974
• 单一同位素质量: 432.25118887
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@](CC2)(C(=O)COC(OCC)C)O)C)C
• Canonical SMILES: CCOC(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C25H36O6/c1-5-30-15(2)31-14-21(28)25(29)11-9-19-18-7-6-16-12-17(26)8-10-23(16,3)22(18)20(27)13-24(19,25)4/h12,15,18-19,22,29H,5-11,13-14H2,1-4H3/t15?,18-,19-,22?,23-,24-,25-/m0/s1
• InChIKey: LYFRAIJVPVCMLJ-GEXHGAJHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15S)-14-[2-(1-ethoxyethoxy)(^2H₂)acetyl]-14-hydroxy-2,15-dimethyl(1,4,4,8,8,16,16-^2H₇)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC传统名: (1S,2R,10S,11S,14R,15S)-14-[2-(1-ethoxyethoxy)(^2H₂)acetyl]-14-hydroxy-2,15-dimethyl(1,4,4,8,8,16,16-^2H₇)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• 别名: 17,21-Dihydroxy-21-O-(1-ethoxy)ethyl-pregn-4-ene-3,11,20-trione-d9; 21-O-(1-Ethoxy)ethyl Cortisone-d9

登记号

• PubChem SID: 162262473
• PubChem CID: 71316515

理论计算性质

• Acid pKa: 12.604846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9532735
• LogD (pH = 7.4): 2.9532707
• Log P: 2.9532735
• 摩尔折射率: 116.6699 cm^3
• 极化性: 45.87089 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Pale Yellow Viscous Mass

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - E891992

Labelled Cortisone (C696500) derivative. Glucocorticoid, anti-inflammatory agent.