1449-61-2 (7-酮基去氢表雄酮醋酸酯,Androst-5-ene-7,17-dione, 3-(acetyloxy)-, (3beta)-)

CAS号:
1449-61-2
中文名称:
7-酮基去氢表雄酮醋酸酯
英文名称:
Androst-5-ene-7,17-dione, 3-(acetyloxy)-, (3beta)-
分子式:
C21H28O4
分子量:
344.444626808167

7-酮基去氢表雄酮醋酸酯(1449-61-2)名称与标识符

名称

中文别名:
7-酮基去氢表雄酮醋酸酯;7-酮基醋酸去氢表雄酮;7-酮基去氢表雄酮醋酸酯 1KG;
英文别名:
Androst-5-en-3-ol-7,17-dione acetate;7,17-Dioxoandrost-5-en-3-yl acetate;10,13-Dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl acetate;[(8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;3Beta-Acetoxyandrost-5-ene-7,17-dione;7-keto DHEA acetate;7-Keto Naturalean;7-Oxo-dehydroepiandrosterone acetate;DEHYDROEPIANDROSTERONE, 3-ACETYL-7-OXO-(P);3-ACEDYL-7-KETO-DHEA;3-ACETYL-7-KETO-DHEA;3-ACETYL-7-OXO-DHEA;5-Androsten-3--ol-7,17-dioneacetate;7-KETO-DHEA;7-OXO-DHA;Androst-5-en-7,17-dione,3b-acetyloxy;Androst-5-ene-7,17-dione, 3-(acetyloxy)-, (3beta)-;ANDROST-5-ENE-7,17-DIONE, 3.BETA.-HYDROXY-, ACETATE;84RQ0XOM11;FD12038;3.BETA.-ACETOXYANDROST-5-ENE-7,17-DIONE;7-Oxodehydroepiandrosterone 3-acetate;Q27269545;AKOS027327297;5-Androsten-3-beta-ol-7,17-dione acetate;7-KETO-DEHYDROEPIANDROSTERONE ACETATE;Androst-5-ene-7,17-dione, 3beta-hydroxy-, acetate;3beta-acetoxyandrost-5-en-7,17-dione;SCHEMBL4326991;CS-0028128;MFCD00198501;7-Oxodehydroepiandrosterone acetate;7-Oxo-dhea-acetate;1449-61-2;PD063419;BCP10783;CHEMBL4303644;J793.891H;UNII-84RQ0XOM11;(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1,4-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;AS-67233;7-KETO-DEHYDROEPIANDROSTERONE ACETATE [WHO-DD];ANDROST-5-ENE-7,17-DIONE, 3-(ACETYLOXY)-, (3.BETA.)-;5-Androsten-3beta-ol-7,17-dione acetate;VVSMJVQHDZUPIL-XFKPDKBWSA-N;(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-7,17-dioxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate;NSC-134911;BRD-K07785030-001-01-6;(3AS,3BR,7S,9AR,9BS,11AS)-9A,11A-DIMETHYL-1,4-DIOXO-2H,3H,3AH,3BH,6H,7H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-YL ACETATE;(3ss)-3-(Acetyloxy)-androst-5-ene-7,17-dione; 3ss-Acetoxy-5-androsten-7,17-dione;

标识符

MDL:
MFCD00198501
InChIKey:
VVSMJVQHDZUPIL-XFKPDKBWSA-N
Inchi:
1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14-,15-,16-,19-,20-,21-/m0/s1
SMILES:
O=C1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](CC3=CC([C@H]12)=O)OC(C)=O

7-酮基去氢表雄酮醋酸酯(1449-61-2)物化性质

实验特性

  • LogP : 3.62900
  • PSA : 60.44000
  • 折射率 : 1.548
  • 沸点 : 479.6 ºC at 760 mmHg
  • 闪点 : 209.2ºC
  • 颜色与性状 : Powder
  • 密度 : 1.17

计算特性

  • 精确分子量 : 344.19900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 2
  • 同位素质量 : 344.199
  • 重原子数量 : 25
  • 复杂度 : 677
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 2.6
  • 拓扑分子极性表面积 : 60.4