23930-19-0 (5Α-孕-3Α-醇-11,20-二酮,Alphaxalone)

5Α-孕-3Α-醇-11,20-二酮(23930-19-0)名称与标识符

名称

中文别名:
阿法沙龙;安泰酮;3-羟基-5Α-孕烷-11,20-二酮;5Α-孕-3Α-醇-11,20-二酮;
英文别名:
Pregnane-11,20-dione,3-hydroxy-, (3a,5a)-;Alphaxalone;(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;234;3alpha-Hydroxy-5alpha-pregnane-11,20-dione;5alpha-Pregnan-3alpha-ol-11,20-dione;Cyclothiazide;GR 2;(3α,5α)-3-Hydroxypregnane-11,20-dione;EY4;N01AX05;DUHUCHOQIDJXAT-OLVMNOGESA-N;HMS2098I05;Lopac0_000929;DB11371;(3?,5?)-3-Hydroxypregnane-11,20-dione;Pregnane-11,20-dione, 3-hydroxy-, (3a,5a)-;NS00067930;D07282;3.alpha.-Hydroxy-5.alpha.-pregnane-11,20-dione;Opera_ID_1629;HMS1571I05;SR-01000076070;UNII-BD07M97B2A;Alphaxolone;SR-01000076070-1;HMS3715I05;ALFAXALONE [MI];ALFAXANMULTIDOSE IDX;NCGC00023100-04;3-Hydroxypregnane-11,20-dione;Q3611058;Prestwick1_001002;(3-alpha,5-alpha)-3-Hydroxypregnane-11,20-dione;Alfaxan Multidose;Tox21_110884;CHEMBL190279;Alfaxalona [INN-Spanish];NCGC00261614-01;delta(16)-alfaxalone;MLS000069684;ALFAXALONE [MART.];NCGC00023100-03;EU-0100929;AB00384358;(3alpha,5alpha)-3-hydroxypregnane-11,20-dione;BD07M97B2A;SDCCGSBI-0050903.P002;Alfaxalone (INN);ALFAXANMULTIDOSE;CHEBI:34531;CAS-23930-19-0;SR-01000000168-3;J-015280;Alfaxalona;(3R,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-3-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-11-one;HMS2236N05;Pregnane-11,20-dione, 3-hydroxy-, (3-alpha,5-alpha)-;5alpha-Pregnan-3alpha-ol-11,20-dione, powder, >=98% (TLC);BRN 3217240;DTXCID702576;Alfaxalone;3-alpha-Hydroxy-5-alpha-pregnane-11,20-dione;(3a,5a)-3-Hydroxypregnane-11,20-dione;MLS001076262;GTPL5461;LP00929;DTXSID9022576;5-alpha-Pregnane-11,20-dione, 3-alpha-hydroxy-;NCGC00023100-05;3alpha-Hydroxy-5alpha-pregnan-11,20-dion;Prestwick3_001002;AKOS024457399;hydroxy-5 alpha-pregnane-11,20-dione;SR-01000000168-2;ALFAXALONE [JAN];BIDD:PXR0037;4-08-00-02091 (Beilstein Handbook Reference);Alfaxalona (INN-Spanish);Tox21_500929;23930-19-0;Alfadione;5alpha-alphaxalone;Alfaxalonum [INN-Latin];CCG-205010;GR-2/234;ALFAXALONE [INN];Phaxan;Alfaxan;ALFAXALONE (MART.);ALFAXALONE [GREEN BOOK];Alfaxalonum (INN-Latin);BPBio1_001237;BDBM50164570;GR 2/234;(3R, 5S, 8S, 9S, 10S, 13S, 14S, 17S)-17-acetyl-3-hydroxy-10, 13-dimethyl-1, 2, 3, 4, 5, 6, 7, 8, 9, 12, 14, 15, 16, 17-tetradecahydrocyclopenta[a]phenanthren-11-one;SPBio_003004;NCGC00023100-08;BSPBio_001123;Tox21_110884_1;Alfaxalonum;alfaxolone;SMR000058494;5alpha-pregnane-3alpha-ol-11,20-dione;HMS3262J20;SR-01000000168;Alfaxalone [INN:BAN:DCF:JAN];ALFAXALONE [WHO-DD];Prestwick0_001002;P 5052;SCHEMBL57756;(3beta,5alpha,8alpha,9beta,10alpha)-3-hydroxypregnane-11,20-dione;BRD-K41445866-001-03-0;NCGC00023100-06;Prestwick2_001002;BRD-K41445866-001-18-8;Alfaxalone; Alphaxalone;

标识符

InChIKey:
DUHUCHOQIDJXAT-OLVMNOGESA-N
Inchi:
1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
SMILES:
O=C1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@@H](CC[C@]3(C)[C@H]21)O

5Α-孕-3Α-醇-11,20-二酮(23930-19-0)物化性质

实验特性

  • LogP : 3.77420
  • PSA : 54.37000
  • 折射率 : 1.5192 (estimate)
  • 沸点 : 409.59°C (rough estimate)
  • 熔点 : 172-174°
  • 闪点 : 251°C
  • 溶解度 : chloroform: ≥5 mg/mL, clear, colorless
  • 颜色与性状 : 未确定
  • 溶解性 : 未确定
  • 比旋光度 : D26 +113.4° (c = 1.2 in chloroform).
  • 密度 : 1.0834 (rough estimate)

计算特性

  • 精确分子量 : 332.23500
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 332.235145
  • 重原子数量 : 24
  • 复杂度 : 569
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.2
  • 互变异构体数量 : 9
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 54.4

5Α-孕-3Α-醇-11,20-二酮(23930-19-0)安全信息

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