CAS 64-85-7|CAS 55487-63-3|(1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one|δ<sup>4</sup>-Pregnen-21-ol-3,20-dione|11-Deoxycorti...

基本信息

化学结构

分子式

C₂₁H₃₀O₃

分子量

330.4611

精确质量

330.21949482

电荷

InChI

InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

InChIKey

ZESRJSPZRDMNHY-YFWFAHHUSA-N

Canonic Smiles

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

Isomeric Smiles

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

计算属性

JChem

LogD (pH = 7.4)

3.33

LogD (pH = 5.5)

3.33

Log P

3.33

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

13.86

极化表面积

54.37

极化性

38.06

摩尔折射率

94.41

LOG S

-5.44

数据来源

名称和标识

IUPAC标准名

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

别名

11-Deoxycorticosteroneδ⁴-Pregnen-21-ol-3,20-dioneReichstein's Substance QDEOXYCORTICOSTERONE21-Hydroxyprogesterone11-DESOXYCORTICOSTERONEDeoxycorticosteroneDesoxycortone4-Pregnen-21-ol-3,20-dioneKendall’s desoxy compound B‘Reichstein Q’Deoxycortone11-DesoxycorticosteroneDOCCortexone11-Deoxycorticosterone21-Hydroxy-4-pregnene-3,20-dione21-Hydroxyprogesterone11-Deoxy Corticosterone11-Dehydroxy-corticosteroneDOC-d821-Hydroxypregn-4-ene-3,20-dioneNSC 1131911-Deoxy Corticosterone-d84-Pregnene-21-ol-3,20-dione11-Desoxycorticosterone-d811-Deoxycorticosterone-d8Deoxycortone-d8NSC 11319-d8Desoxycorticosterone21-Hydroxy-4-pregnane-3,20-dione-d8Cortexone-d8Desoxycorticosterone-d811-Dehydroxy-corticosterone-d821-Hydroxy-3,20-dioxopregn-4-ene21-Hydroxy-3,20-dioxopregn-4-ene-d8Cortexon;Corticormon4-Pregnene-21-ol-3,20-dione-d8Corthormon21-Hydroxyprogesterone-d8DesoxycortoneOcriten21-Hydroxypregn-4-ene-3,20-dione-d821-Hydroxy-4-pregnane-3,20-dioneOrmosurrenolDecorteneKendall's desoxy compound BDesoxycortone-d811-deoxycorticosterone4-pregnen-21-ol-3,20-dioneDOC21-Hydroxy-4-pregnene-3,20-dione11-DeoxycorticosteroneDESOXYCORTICOSTERONEDesoxycortonedesoxycortoneCortexoneKendall's desoxy compound B21-hydroxyprogesteroneDeoxycorticosteroneReichstein's substance Q

IUPAC传统名

Doc 11-deoxycorticosterone (1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

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

纯度

≥97% (HPLC)

生物来源

Obt. by incubation of 9b,10a-pregn-4-ene-3,20-dione with Curvularia spp.

Mineralocorticoid

药理学性质

化合物信息

ID:105424