2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl propanoate

• ChemBase编号: 179848
• 分子式: C24H34O6
• 平均质量: 418.52316
• 单一同位素质量: 418.23553881
• SMILES: [C@]12([C@@](C(=O)COC(=O)CC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h11,16-18,21,26,29H,4-10,12-13H2,1-3H3/t16-,17-,18-,21+,22-,23-,24-/m0/s1
• InChIKey: MRECAIZOMKKXOZ-RPPPWEFESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl propanoate
• IUPAC传统名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl propanoate
• 别名: Hydrocortisone propionate

登记号

• CAS号: 6677-98-1
• PubChem SID: 164235758
• PubChem CID: 111228

理论计算性质

• Acid pKa: 12.610237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4168277
• LogD (pH = 7.4): 2.416825
• Log P: 2.4168277
• 摩尔折射率: 111.1784 cm^3
• 极化性: 43.965054 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

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

• 应用领域: Antiinflammatory; Immunosuppressive

参考文献

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