4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

• ChemBase编号: 109323
• 分子式: C25H34O8
• 平均质量: 462.53266
• 单一同位素质量: 462.22536805
• SMILES: O=C(O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C
• Canonical SMILES: OC(=O)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/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
• InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid; 4-{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-oxoethoxy}-4-oxobutanoic acid
• IUPAC传统名: solu-cortef; 4-{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-oxoethoxy}-4-oxobutanoic acid
• 别名: 氢化可的松 21-半琥珀酸酯; 氢化可的松琥珀酸酯; 4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid; HYDROCORTISONE HEMISUCCINATE; Hydrocortisone hemisuccinate; 11β,17α,21-Trihydroxy-4-pregnene-3,20-dione 21-hemisuccinate; Hydrocortisone 21-hemisuccinate

登记号

• CAS号: 2203-97-6; 83784-20-7
• EC号: 218-612-3
• MDL号: MFCD00046256
• PubChem SID: 24895539; 162094771
• PubChem CID: 16623

理论计算性质

• Acid pKa: 3.6580515
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.29817104
• LogD (pH = 7.4): -1.7807376
• Log P: 1.5411546
• 摩尔折射率: 117.4448 cm^3
• 极化性: 46.39687 Å^3
• 极化表面积: 138.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.002

安全信息

• RTECS编号: TU5010147
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

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

产品相关信息

• 纯度: 95%
• 级别: analytical standard, for drug analysis
• 应用领域: Antiallergic agent; Antiinflammatory; Immunosuppressive

详细说明

Sigma Aldrich - H2882

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H2882.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

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