140710-96-9 (骨化三醇双TB,6-[(3As,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol)

CAS号:
140710-96-9
中文名称:
骨化三醇双TB
英文名称:
6-[(3As,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
分子式:
C39H72O3Si2
分子量:
645.1582

骨化三醇双TB(140710-96-9)名称与标识符

名称

中文别名:
骨化三醇双TB;1,3-双TBS-骨化三醇;(1S,3R,5E,7E,14XI)-1,3-二{[二甲基(2-甲基-2-丙基)硅烷基]氧基}-9,10-开链胆甾-5,7,10-三烯-25-醇;(R)-6-((1R,3AS,7AR,E)-4-((Z)-2-((3S,5R)-3,5-双(叔丁基二甲硅烷氧基)-2-亚甲基亚环)亚乙基)-7A-甲基-1H-茚-1-基)-2-甲基庚-2-醇;6-(4-{2-[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-2-methylene-cyclohexylidene]-ethylidene}-7a-methyl-octahydro-inden-1-yl)-2-met;
英文别名:
6-(4-{2-[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-2-methylene-cyclohexylidene]-ethylidene}-7a-methyl-octahydro-inden-1-yl)-2-methyl-heptan-2-ol;(R)-6 - ((1R,3AS,7AR,E)-4 - ((Z)-2 - ((3S,5R)-3,5-;(R)-6-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)-3,5-bis(tert-butyldiMethylsilyloxy)-2-Methylenecyclohexylidene)ethylidene)-7a-Methyloctahydro-1H-inden-1-yl)-2-Methylheptan-2-ol;(1S),3(R)-bis<(tert-butyldimethylsilyl)oxy>-9,10-secocholesta-5(Z),7(E),10(19)-trien-25-ol;6-(4-{2-[3,5-BIS-(TERT-BUTYL-DIMETHYL-SILANYLOXY)-2-METHYLENE-CYCLOHEXYLIDENE]-ETHYLIDENE}-7A-METHYL-OCTAHYDRO-INDEN-1-...;9,10-Secocholesta-5,7,10(19)-trien-25-ol,1,3-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (1a,...;9,10-Secocholesta-5,7,10(19)-trien-25-ol,1,3-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (1a,3b,5Z,7E)- (9CI);(1S,3R,5Z,7E,14)-1,3-Bis{[tert-butyl(dimethyl)silyl]oxy}-9,10-secocholesta-5,7,10-trien-25-ol;6-[(3As,7aR)-4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-;(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;140710-96-9;(R)-6-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)-3,5-Bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)-2-methylheptan-2-ol;CS-13167;6-(4-{2-[3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-2-methylene-cyclohexylidene]-ethylidene}-7a-methyl;CS-M1031;AKOS037649674;

标识符

MDL:
MFCD32869290
InChIKey:
HAYVDHBKYABBBI-CKMUFFOISA-N
Inchi:
1S/C39H72O3Si2/c1-28(18-16-24-38(9,10)40)33-22-23-34-30(19-17-25-39(33,34)11)20-21-31-26-32(41-43(12,13)36(3,4)5)27-35(29(31)2)42-44(14,15)37(6,7)8/h20-21,28,32-35,40H,2,16-19,22-27H2,1,3-15H3/t28?,32?,33?,34-,35?,39+/m0/s1
SMILES:
[Si](C([H])([H])[H])(C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC1([H])C([H])([H])C([H])(C(=C([H])[H])C(C1([H])[H])=C([H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O[H])O[Si](C([H])([H])[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

骨化三醇双TB(140710-96-9)物化性质

实验特性

  • PSA : 38.69
  • 折射率 : 1.499

计算特性

  • 精确分子量 : 644.50226
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 12
  • 同位素质量 : 644.502
  • 重原子数量 : 44
  • 复杂度 : 1070
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 2
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 拓扑分子极性表面积 : 38.7

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