(1S,2S,7R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,17-dione

• ChemBase编号: 127030
• 分子式: C21H30O5
• 平均质量: 362.4599
• 单一同位素质量: 362.20932406
• SMILES: O=C1C[C@@]2([C@@](O)(C(=O)CO)CC[C@H]2[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C21H30O5/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/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1
• InChIKey: YCLWEYIBFOLMEM-FNLRALKVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione
• IUPAC传统名: dihydrocortisone
• 别名: *17,21-dihydroxy-5β-pregnane-3,11,20-trione*17α,21-dihydroxy-5β-pregnane-3,11,20-trione; Dihydrocortisone

登记号

• PubChem SID: 162221353
• PubChem CID: 65554
• CHEBI ID: 18093
• Chemspider ID: 58997
• 维基百科标题: Dihydrocortisone

理论计算性质

• Acid pKa: 12.576202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.706515
• LogD (pH = 7.4): 1.7065121
• Log P: 1.7065151
• 摩尔折射率: 95.6481 cm^3
• 极化性: 37.98785 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

• 闪点: 296.8 °C
• 密度: 1.244 g/cm^3