2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 119291
• 分子式: C23H28O6
• 平均质量: 400.46482
• 单一同位素质量: 400.18858862
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: MOVRKLZUVNCBIP-RFZYENFJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: cortancyl; 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• 别名: 2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate; Delta-Corlin; Prednisone acetate; 21-(Acetyloxy)-17-hydroxy-pregna-1,4-diene-3,11,20-trione; 21-Acetoxy-17α-hydroxypregna-1,4-diene-3,11,20-trione; Prednisone Acetate; 1-Cortisone 21-Acetate; 1-Dehydrocortisone Acetate; Cortancyl; Delcortin; Δ-Corlin; Deltalone; Ferrosan; Nisone; NSC 10965; Prednisone 21-Acetate

登记号

• CAS号: 125-10-0
• PubChem SID: 162107478
• PubChem CID: 91438

理论计算性质

• Acid pKa: 12.601158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0996296
• LogD (pH = 7.4): 2.0996268
• Log P: 2.0996296
• 摩尔折射率: 106.7196 cm^3
• 极化性: 41.342445 Å^3
• 极化表面积: 97.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dioxane; DMSO; Methanol
• 外观: White Solid
• 熔点: 240-242°C (dec.)

安全信息

• 保存条件: Refrigerator

药理学性质

• 生物活性机理: ACTH antagonist; ACTH secretion inhibitor; Calcium mobilizer; Corticosteroid; Gluconeogenesis promoter; Glycogen deposition inhibitor; Phosphorus mobilizer

产品相关信息

• 生物来源: Obt. from pregn-4-ene-3,11,20-trione by incubation with Corynebacterium simplex
• 应用领域: Antiinflammatory; Immunosuppressive

详细说明

Toronto Research Chemicals - P703825

Adrenocortical steroid antiinflammatory.

参考文献

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