38753-77-4 (7-α-甲硫螺内酯,7a-Thiomethyl Spironolactone)

CAS号:
38753-77-4
中文名称:
7-α-甲硫螺内酯
英文名称:
7a-Thiomethyl Spironolactone
分子式:
C23H32O3S
分子量:
388.56338596344

7-α-甲硫螺内酯(38753-77-4)名称与标识符

名称

中文别名:
7alpha-甲硫基螺内酯;7-α-甲硫螺内酯;
英文别名:
Pregn-4-ene-21-carboxylicacid, 17-hydroxy-7-(methylthio)-3-oxo-, g-lactone, (7a,17a)-;7α-Thiomethyl Spironolactone;7A-THIOMETHYLSPIRONOLACTONE;7α-Thiomethyl Spiron;3,4-dihydro-3-oxo-2-quinoxalinepropanoic acid;7Alpha-Thiomethyl Spironolactone;7-Thiomethylspirolactone;Quinoxalinol-ketoglutarate;7alpha-Thiomethyl-SL;7.ALPHA.-THIOMETHYLSPIRONOLACTONE;PD151134;7alpha-Thiomethylspirolactone;SC-26519;DTXSID80959567;(7R,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-7-METHYLSULFANYL-SPIRO(2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-17,5'-TETRAHYDROFURAN)-2',3-DIONE;(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-methylsulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;10,13-Dimethyl-7-(methylsulfanyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxolane]-3,5'(2H)-dione;7 alpha -Thiomethyl Spironolactone;7a-Thiomethyl Spironolactone; inverted exclamation mark-(Thiomethyl)spironolactone;CHEMBL3544705;17a-Hydroxy-7a-(methylthio)-3-oxo-pregn-4-ene-21-carboxylic acid gamma-lactone;0YU66JY4WL;Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-(methylthio)-3-oxo-, gamma-lactone, (7alpha,17alpha)-;Q27237364;7;SCHEMBL18157022;7.ALPHA.-(METHYLTHIO)SPIRONOLACTONE;3-(3-OXO-7.ALPHA.-METHYLTHIO-17.BETA.-HYDROXY-4-ANDROSTEN-17.ALPHA.-YL)PROPIONIC ACID .GAMMA.-LACTONE;7-alpha-Thiomethyl Spironolactone;A-Thiomethyl Spironolactone;7alpha-Thiomethylspironolactone;7-A-Thiomethyl spironolactone;7?-Thiomethyl Spironolactone;(2'R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(methylthio)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione;7.ALPHA.-(THIOMETHYL)SPIROLACTONE;7.ALPHA.-(THIOMETHYL)SPIRONOLACTONE;38753-77-4;AKOS032958181;7-DE(ACETYLTHIO)-7.ALPHA.-(METHYLTHIO)SPIRONOLACTONE;SPIRONOLACTONE METABOLITE M4;UNII-0YU66JY4WL;(2'R,7R,8R,10R,13S,14S)-10,13-dimethyl-7-(methylthio)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione;A-(Thiomethyl)spironolactone;HY-W739985;CS-0786476;1ST183388;

标识符

InChIKey:
FWRDLPQBEOKIRE-RJKHXGPOSA-N
Inchi:
1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1
SMILES:
S(C)[C@@H]1CC2=CC(CC[C@]2(C)[C@H]2CC[C@]3(C)[C@]4(CCC(=O)O4)CC[C@H]3[C@@H]21)=O

7-α-甲硫螺内酯(38753-77-4)物化性质

实验特性

  • LogP : 4.93560
  • PSA : 68.67000
  • 折射率 : 1.583
  • 沸点 : 572.8±50.0 °C at 760 mmHg
  • 熔点 : 210-212°C
  • 蒸气压 : 0.0±1.6 mmHg at 25°C
  • 闪点 : 288.9±18.1 °C
  • 密度 : 1.2±0.1 g/cm3

计算特性

  • 精确分子量 : 388.20700
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 1
  • 同位素质量 : 388.207
  • 重原子数量 : 27
  • 复杂度 : 729
  • 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) : 3.2
  • 拓扑分子极性表面积 : 68.7A^2

7-α-甲硫螺内酯(38753-77-4)推荐厂家 更多厂家(4)

公司名称手机号/电话联系人QQ微信询单
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单
上海甄准生物科技有限公司 15800340161
021-68920155
李经理 3001010259
询单
上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
询单

7-α-甲硫螺内酯(38753-77-4)参考资料

Reaxys RN:
PubChem CID: