19304-29-1 (16alpha,17-异亚丙基二氧基-6alpha-甲基黄体酮,Pregn-4-ene-3,20-dione,6-methyl-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,16a)- (9CI))

CAS号:
19304-29-1
中文名称:
16alpha,17-异亚丙基二氧基-6alpha-甲基黄体酮
英文名称:
Pregn-4-ene-3,20-dione,6-methyl-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,16a)- (9CI)
分子式:
C25H36O4
分子量:
400.550948143005

16alpha,17-异亚丙基二氧基-6alpha-甲基黄体酮(19304-29-1)名称与标识符

名称

英文别名:
Pregn-4-ene-3,20-dione,6-methyl-16,17-[(1-methylethylidene)bis(oxy)]-, (6a,16a)- (9CI);16-.alpha., 17-dihydroxy-6-.alpha.-methylpregn-4-ene-3,20-dione, cycli c acetal with acetone;16-.α.,17-dihydroxy-6-.α.-methylpregn-4-ene-3,20-dione, cyclic acetal with acetone;(4aR,4bS,6aS,6bS,9aR,10aS,10bR,12S)-6b-acetyl-4a,6a,8,8,12-pentamethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one;(6bS,9aR,12S)-6b-acetyl-4a,6a,8,8,12-pentamethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one;Pregn-4-ene-3, 6-methyl-16,17-[(1-methylethylidene)bis(oxy)]-, (6.alpha.,16.alpha.)-;CHEBI:79782;NSC 56948;16-.alpha.,17-isopropylidenedioxy-6-.alpha.-methylprogesterone;PREGN-4-ENE-3,20-DIONE, 16.ALPHA.,17-DIHYDROXY-6.ALPHA.-METHYL-, CYCLIC ACETAL WITH ACETONE;A564VVA55Z;NSC56948;PROGESTERONE, 16.ALPHA.,17-DIHYDROXY-6.ALPHA.-METHYL-, CYCLIC 16,17-ACETAL WITH ACETONE;19304-29-1;PREGN-4-ENE-3,20-DIONE, 6-METHYL-16,17-((1-METHYLETHYLIDENE)BIS(OXY))-, (6.ALPHA.,16.ALPHA.)-;(1R,2S,4R,8S,9S,12S,13R,19S)-8-acetyl-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one;16.ALPHA.,17-ISOPROPYLIDENEDIOXY-6.ALPHA.-METHYLPROGESTERONE;UNII-A564VVA55Z;16-.alpha.,20-dione, cyclic acetal with acetone;Pregn-4-ene-3, 16.alpha.,17-(isopropylidenedioxy)-6.alpha.-methyl-;Q27148916;NSC-56948;16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone;16alpha,17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione cyclic acetal with acetone;6-.alpha.-Methyl-16-.alpha.-17-[(1-methylethylidene)bis(oxy)]-pregn-4-ene-3,20-dione;Progesterone,17-(isopropylidenedioxy)-6.alpha.-methyl-;

标识符

InChIKey:
YWMWIAVBBQGFEY-MTJPYDJLSA-N
Inchi:
1S/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18-,20-,21+,23+,24-,25+/m0/s1
SMILES:
O1C(C)(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](C)C5=CC(CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12C(C)=O)=O

16alpha,17-异亚丙基二氧基-6alpha-甲基黄体酮(19304-29-1)物化性质

实验特性

  • LogP : 4.85350
  • PSA : 52.60000
  • 折射率 : 1.549
  • 沸点 : 507.5°Cat760mmHg
  • 闪点 : 217.6°C
  • 密度 : 1.14

计算特性

  • 精确分子量 : 400.26100
  • 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 : 400.261
  • 重原子数量 : 29
  • 复杂度 : 812
  • 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) : 3.8
  • 拓扑分子极性表面积 : 52.6Ų