15270-30-1 (依诺他滨,17b-Estradiol 3-b-D-Glucuronide)

依诺他滨(15270-30-1)名称与标识符

名称

中文别名:
17Β-雌二醇3-(Β-D-葡糖苷酸)钠盐;雌二醇-3-葡糖苷酸;依诺他滨;
英文别名:
b-D-Glucopyranosiduronic acid, (17b)-17-hydroxyestra-1,3,5(10)-trien-3-yl;estradiol-3-glucuronide;17β-Estradiol 3-β-D-Glucuronide;17Β-ESTRADIOL 3-Β-D-GLUCURONIDE ,WHITE SOLID;17β-Estradiol-d3 3-β-D-Glucuronide;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid;17beta-estradiol 3-glucosiduronic acid;3-(β-D-Glucopyranuronosyloxy) Estra-1,3,5(10)-trien-17β-ol;(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl β-D-Glucopyranosiduronic Acid;beta-Estradiol 3-beta-D-glucuronide;17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acid;Epitope ID:159257;A-Estradiol 3-;17beta-estradiol-3-glucuronide;estra-1,3,5(10)-triene-3,17beta-diol 3-delta-glucuronide;C05503;(17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-Glucopyranosiduronic Acid;17;Estradiol-17beta 3-glucuronide;UNII-32835P5TLT;A-D-Glucuronide;beta-D-Glucopyranosiduronic acid, (17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl;17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid;17beta-estradiol 3-glucuronide;17b-Estradiol 3-b-D-Glucuronide;15270-30-1;17alpha-Estradiol-3-glucuronide;CHEBI:36489;Estradiol 3-glucosiduronate;17beta-Estradiol 3-glucosiduronate;beta-Estradiol-3-glucuronide;DTXSID60934579;Estradiol 3-Glucuronide;PD039532;17beta-Estradiol 3-(beta-delta-glucuronide);BDBM50420246;SCHEMBL1883653;17beta-Estradiol 3-beta-D-Glucuronide;32835P5TLT;NS00098476;(2S,3S,4S,5R,6S)-6-{[(1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid;Estradiol-17-beta-3-glucuronide;Q27104364;17?-Estradiol 3-?-D-Glucuronide;beta-D-Glucopyranosiduronic acid, (17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl-;Estradiol glucuronide;Glucopyranosiduronic acid, 17beta-hydroxyestra-1,3,5(10)-trien-3-yl, beta-D-;CHEMBL2074591;17beta-Estradiol 3-(beta-D-glucuronide);estra-1,3,5(10)-triene-3,17beta-diol 3-D-glucuronide;17-b-estradiol-3-glucuronide;Estradiol-17beta-3-(beta-D-glucuronide);LMST05010007;G91162;1ST157115;(17ss)-17-Hydroxyestra-1,3,5(10)-trien-3-yl ss-D-Glucopyranosiduronic Acid; 3-(ss-D-Glucopyranuronosyloxy) Estra-1,3,5(10)-trien-17ss-ol; Estradiol 3-Glucuronide;;

标识符

InChIKey:
MUOHJTRCBBDUOW-QXYWQCSFSA-N
Inchi:
1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
SMILES:
O[C@H]1CC[C@H]2[C@@H]3CCC4C=C(C=CC=4[C@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O

依诺他滨(15270-30-1)物化性质

实验特性

  • LogP : 1.17460
  • PSA : 136.68000
  • 折射率 : 1.638
  • 沸点 : 702.7°Cat760mmHg
  • 熔点 : 270-275°C
  • 闪点 : 241.6°C
  • 颜色与性状 : NA
  • 密度 : 1.423

计算特性

  • 精确分子量 : 448.21000
  • 氢键供体数量 : 5
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 3
  • 同位素质量 : 448.21
  • 重原子数量 : 32
  • 复杂度 : 716
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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) : 1.1
  • 拓扑分子极性表面积 : 137A^2

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