14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione

• ChemBase编号: 51101
• 分子式: C21H26O5
• 平均质量: 358.42814
• 单一同位素质量: 358.17802393
• SMILES: C12(C(C(=O)CO)(CCC1C1C(C3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C
• InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
• InChIKey: XOFYZVNMUHMLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione; 14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
• IUPAC传统名: 14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione; 14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
• 别名: 14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione; 17,21-Dihydroxypregna-1,4-diene-3,11,20-trione

登记号

• CAS号: 53-03-2
• MDL号: MFCD00003608; MFCD00669369
• PubChem SID: 162055864
• PubChem CID: 4900

理论计算性质

• Acid pKa: 12.576199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6585041
• LogD (pH = 7.4): 1.6585013
• Log P: 1.6585041
• 摩尔折射率: 97.5681 cm^3
• 极化性: 37.495747 Å^3
• 极化表面积: 91.67 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

• 熔点: 236 - 238°C
• 疏水性(logP): 1.661

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%