CAS 53-06-5|CAS 50-04-4|Kendall's Compound E.|CORTISONE|Δ<sup>4</sup>-Pregnene-17, 21-diol-3, 11, 20-trione|(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7....

基本信息

化学结构

分子式

C₂₁H₂₈O₅

分子量

360.44402

精确质量

360.193674

电荷

InChI

InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChIKey

MFYSYFVPBJMHGN-ZPOLXVRWSA-N

Canonic Smiles

OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

Isomeric Smiles

O=C(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

计算属性

JChem

LogD (pH = 7.4)

1.66

LogD (pH = 5.5)

1.66

Log P

1.66

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

12.58

极化表面积

91.67

极化性

38.90

摩尔折射率

96.47

LOG S

-2.87

数据来源

名称和标识

别名

Kendall's Compound E.Δ⁴-Pregnene-17, 21-diol-3, 11, 20-trioneCORTISONECYANODIHYDROPHENARSAZINE17α-Hydroxy-11-dehydrocorticosterone17α,21-Dihydroxy-4-pregnene-3,11,20-trioneReichstein’s Substance Fa4-Pregnene-17α,21-diol-3,11,20-trioneKendall’s Compound ECortisoneCortogenCompound ECortoneAdrenalex17,21-Dihydroxy-pregn-4-ene-3,11,20-trioneNSC 970317-Hydroxy-11-dehydrocorticosteroneCortisateCortivite11-Dehydro-17-hydroxycorticosteroneWintersteiner's compound FReichstein's Substance FaKendall's compound E4-pregnene-17alpha,21-diol-3,11,20-trioneReichstein's substance FaDelta(4)-pregnene-17alpha,21-diol-3,11,20-trione17alpha,21-Dihydroxy-4-pregnene-3,11,20-trioneCortisoneCortison11-dehydro-17-hydroxycorticosterone17alpha,21-dihydroxy-4-pregnene-3,11,20-trionecortisoneKortisonpregn-4-en-17alpha,21-diol-3,11,20-trionecortisoneWintersteiner's compound FKendall's compound E17-hydroxy-11-dehydrocorticosterone

IUPAC标准名

(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione (1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadec-6-ene-5,17-dione (1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione (1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

IUPAC传统名

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

名称和标识

数据登录号

化合物性质

产品相关信息

质检报告

下载链接

Empirical Formula (Hill Notation)

C21H28O5

纯度

≥98%

生物来源

Adrenal cortical hormone

应用领域

Used in rheumatoid arthritis and rheumatic fever therapy

Immunosuppressive

Antiinflammatory agent

药理学性质

化合物信息

ID:105422