(1S,2R,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase编号: 165878
• 分子式: C21H28O4
• 平均质量: 344.44462
• 单一同位素质量: 344.19875938
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@](CC2)(C(=O)C)O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: PUKLDDOGISCFCP-JSQCKWNTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC传统名: 21-deoxycortisone
• 别名: 17-Hydroxypregn-4-ene-3,11,20-trione; 17α-Hydroxy-11-oxoprogesterone; 17α-Hydroxypregn-4-ene-3,11,20-trione; 21-Desoxycortisone; 4-Pregnene-17α-ol-3,11,20-trione; 6-Pregn-4-en-17α-ol-3,11,20-trione; NSC 38722; 21-Deoxy Cortisone

登记号

• CAS号: 1882-82-2
• PubChem SID: 162260011
• PubChem CID: 102178

理论计算性质

• Acid pKa: 12.6837845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4779286
• LogD (pH = 7.4): 2.4779265
• Log P: 2.4779286
• 摩尔折射率: 94.7726 cm^3
• 极化性: 37.098347 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D232610

A Cortisone derivative, a glucocorticoid.

参考文献

• Mickelson, K., et al.: Biochemistry, 20, 6211 (1981)
• Westphal, U., et al.: J. Steroid Biochem., 19, 1 (1981)