604-19-3 (孕酮6-β-羟基杂质,6b-Hydroxy Progesterone (>80%))

孕酮6-β-羟基杂质(604-19-3)名称与标识符

名称

中文别名:
4-孕烯-6-beta-醇-3,20-二酮;孕酮6-β-羟基杂质;
英文别名:
Pregn-4-ene-3,20-dione,6-hydroxy-, (6b)-;6β-Hydroxy Progesterone;1543051;4-PREGNEN-6-BETA-OL-3,20-DIONE;(6β)-6-Hydroxypregn-4-ene-3,20-dione;6beta-hydroxyprogesterone;A-(Hydroxymethyl)androsta-1,4-dien-3,17-dione;A-Hydroxymethylandrosta-1,4-diene-3,17-dione;(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;PWCLWZOSAFOXFL-CXICGXRGSA-N;4-Pregnen-6.beta.-ol-3,20-dione;CHEBI:62117;6beta-hydroxy-4-pregnen-3,20-dione;Pregn-4-ene-3,20-dione, 6.beta.-hydroxy-;Q27131612;6.alpha.-Hydroxy-progesterone;6-Hydroxypregn-4-ene-3,20-dione #;6beta-Hydroxy Progesterone (Contains up to 20% 17alpha-Hydroxy Progesterone);6b-Hydroxy Progesterone (>80%);Pregn-4-ene-3,20-dione, 6-hydroxy-, (6-beta)-;604-19-3;6-beta-Hydroxypregn-4-ene-3,20-dione;U 27605;G87782;SCHEMBL4362728;6-beta-Hydroxyprogesterone;6beta-Hydroxy progesterone;4-08-00-02182 (Beilstein Handbook Reference);(6beta)-6-hydroxypregn-4-ene-3,20-dione;BRN 3218996;Pregn-4-ene-3,20-dione, 6-beta-hydroxy-;6.beta.-Hydroxyprogesterone;Pregn-4-ene-3,20-dione, 6-hydroxy-, (6.beta.)-;3,20-dioxopregn-4-en-6beta-ol;6beta-hydroxydeoxycorticosterone;6.beta.-Hydroxypregn-4-ene-3,20-dione;DTXSID20975802;NS00116157;6beta-hydroxy-4-pregnene-3,20-dione;

标识符

InChIKey:
PWCLWZOSAFOXFL-UHFFFAOYSA-N
Inchi:
1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3
SMILES:
CC(C1C2(C(C3C(CC2)C2(C(=CC(CC2)=O)C(O)C3)C)CC1)C)=O

孕酮6-β-羟基杂质(604-19-3)物化性质

实验特性

  • LogP : 3.69430
  • PSA : 54.37000

计算特性

  • 精确分子量 : 330.21900
  • 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 : 330.21949481g/mol
  • 重原子数量 : 24
  • 复杂度 : 621
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 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 : 54.4Ų

孕酮6-β-羟基杂质(604-19-3)推荐厂家 更多厂家(10)

孕酮6-β-羟基杂质(604-19-3)合成路线

合成路线:1 步
反应条件:
参考文献:
Towards preparative scale steroid hydroxylation with cytochrome P450 monooxygenase CYP106A2
Zehentgruber, Daniela; et al, ChemBioChem, 2010, 11(5), 713-721

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