174264-48-3 (去氧孕烯,Methyl-1-(6-tert-butyldimethylsylyl-4’-hydroxyraloxifene)-2,3,4-tri-O-acetyl-b-D-glycopyranuronate)

CAS号:
174264-48-3
中文名称:
去氧孕烯
英文名称:
Methyl-1-(6-tert-butyldimethylsylyl-4’-hydroxyraloxifene)-2,3,4-tri-O-acetyl-b-D-glycopyranuronate
分子式:
C47H57NO13SSi
分子量:
904.104894399643

去氧孕烯(174264-48-3)名称与标识符

名称

中文别名:
去氧孕烯;
英文别名:
Methyl-1-(6-tert-butyldimethylsylyl-4’-hydroxyraloxifene)-2,3,4-tri-O-acetyl-β-D-glycopyranuronate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;METHYL-1-(6-TERT-BUTYLDIMETHYLSYLYL-4’-HYDROXYRALOXIFENE)-2,3,4-TRI-O-ACETYL-B-D-GLYCOPYRANURONATE;Methyl-1-(6-tert-butyldimethylsylyl-4’-hydroxyraloxifene)-2,3,4-tri-O-acetyl--D-glycopyranuronate;YPNOPKDREFSCOE-UHFFFAOYSA-N;4-[6-[[(1,1-DiMethylethyl)diMethylsilyl]oxy]-3-[4-[2-(1-piperidinyl)ethoxy]benzoyl]benzo[b]thien-2-yl]phenyl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate;174264-48-3;Methyl-1-(6-tert-butyldimethylsylyl-4'-hydroxyraloxifene)-2,3,4-tri-O-acetyl--D-glycopyranuronate;4-[6-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-[4-[2-(1-piperidinyl)ethoxy]benzoyl]benzo[b]thien-2-yl]phenyl ?-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate;;4-(6-{[tert-Butyl(dimethyl)silyl]oxy}-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-2-yl)phenyl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate;A-D-glycopyranuronate;Methyl-1-(6-tert-butyldimethylsylyl-4 inverted exclamation mark -hydroxyraloxifene)-2,3,4-tri-O-acetyl-;Methyl-1-(6-tert-butyldimethylsylyl-4'-hydroxyraloxifene)-2,3,4-tri-O-acetyl-?-D-glycopyranuronate;DTXSID00445896;

标识符

InChIKey:
YPNOPKDREFSCOE-BJWFOKEOSA-N
Inchi:
1S/C47H57NO13SSi/c1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-34-19-15-32(16-20-34)44-38(36-22-21-35(27-37(36)62-44)61-63(8,9)47(4,5)6)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48/h13-22,27,40-43,46H,10-12,23-26H2,1-9H3/t40-,41-,42-,43+,46+/m0/s1
SMILES:
S1C(C2C=CC(=CC=2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O2)OC(C)=O)OC(C)=O)OC(C)=O)=C(C(C2C=CC(=CC=2)OCCN2CCCCC2)=O)C2=CC=C(C=C12)O[Si](C)(C)C(C)(C)C

去氧孕烯(174264-48-3)物化性质

实验特性

  • LogP : 8.05770
  • PSA : 190.67000

计算特性

  • 精确分子量 : 903.33200
  • 氢键供体数量 : 0
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 20
  • 同位素质量 : 903.33198858g/mol
  • 重原子数量 : 63
  • 复杂度 : 1570
  • 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 : 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
  • 拓扑分子极性表面积 : 191Ų