(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 173783
• 分子式: C22H32O5
• 平均质量: 376.48648
• 单一同位素质量: 376.22497412
• SMILES: C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C22H32O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
• InChIKey: FQWLSWNUHFREIQ-PJHHCJLFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: (6α,11β)-11,17,21-Trihydroxy-6-methylpregn-4-ene-3,20-dione; 17-Hydroxy-6α-methylcorticosterone; 6α-Methyl-11β,17α,21-trihydroxy-4-pregnene-3,20-dione; 6α-Methylcortisol; NSC 19618; U 7240; 6α-Methyl Hydrocortisone

登记号

• CAS号: 1625-39-4
• PubChem SID: 164229693
• PubChem CID: 102147

理论计算性质

• Acid pKa: 12.584726
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5621855
• LogD (pH = 7.4): 1.5621827
• Log P: 1.5621855
• 摩尔折射率: 101.9486 cm^3
• 极化性: 40.119896 Å^3
• 极化表面积: 94.83 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

• 溶解度: Acetone; Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 197-199°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M312515

A metabolite of Cortisone (C696500).

参考文献

• Mashkovskii, M., et al.: Med. Agents, 2, 34 (2002)