16479-50-8 (去-(2-甲基-6-四氢吡喃-3,4-二醇)洋地黄毒苷,Des-(2-Methyl-6-tetrahydro-pyran-3,4-diol) Digitoxin)

CAS号:
16479-50-8
中文名称:
去-(2-甲基-6-四氢吡喃-3,4-二醇)洋地黄毒苷
英文名称:
Des-(2-Methyl-6-tetrahydro-pyran-3,4-diol) Digitoxin
分子式:
C35H54O10
分子量:
634.797272205353

去-(2-甲基-6-四氢吡喃-3,4-二醇)洋地黄毒苷(16479-50-8)名称与标识符

名称

英文别名:
Card-20(22)-enolide,3-[[2,6-dideoxy-4-O-(2,6-dideoxy-b-D-ribo-hexopyranosyl)-b-D-ribo-hexopyranosyl]oxy]-14-hydroxy-, (3b,5b)-;card-20(22)-enolide, 3-[[2,6-dideoxy-4-O-(2,6-dideoxy-beta-D-ribo-hexopyranosyl)-beta-D-ribo-hexopyranosyl]oxy]-14-hydroxy-, (3beta,5beta,8xi,9xi)-;3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahyd;Card-20(22)-enolide,3-[[2,6-dideoxy-4-O-(2,6-dideoxy-b-D-ribo-hexopyranosyl)-b-D-ribo-hexopyranosyl]oxy]-14-hydroxy-, (3b,5b);Digitoxigenine bis-digitoxoside;3beta-((2,6-Dideoxy-4-O-(2,6-dideoxy-beta-D -ribo-hexopyranosyl)-beta-D -ribo-hexopyranosyl)oxy)-14-hydroxy-5beta-card-20(22)-enolide;Digitoxin digitoxoside;16479-50-8;Digitoxigenin 3-O-bisdigitoxoside;5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, didigitoxoside;3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;EINECS 240-533-8;5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4))oxy)-14-hydroxy-;Digitoxigenin-bis(digitoxoside);Digitoxigenin di(digitoxoside);BRN 0101942;DTXSID20936993;3-{[2,6-Dideoxy-4-O-(2,6-dideoxyhexopyranosyl)hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide;Digitoxigenin bisdigitoxoside;4-18-00-01478 (Beilstein Handbook Reference);Digitoxigenin bisdigitoxide;

标识符

InChIKey:
CERUVRSAHAFOLZ-LAWPZHMJSA-N
Inchi:
1S/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3/t18-,19-,21-,22+,23-,24?,25?,26+,27+,29+,30+,31-,32-,33+,34-,35+/m1/s1
SMILES:
O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CCC1[C@@]3(C)CC[C@@H](C[C@H]3CCC21)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O)O)O

去-(2-甲基-6-四氢吡喃-3,4-二醇)洋地黄毒苷(16479-50-8)物化性质

实验特性

  • 折射率 : 1.59
  • 沸点 : 794.1°C at 760 mmHg
  • 闪点 : 246.7°C
  • 密度 : 1.3

计算特性

  • 精确分子量 : 634.371698
  • 氢键供体数量 : 4
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 5
  • 同位素质量 : 634.371698
  • 重原子数量 : 45
  • 复杂度 : 1160
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 14
  • 不确定原子立构中心数量 : 2
  • 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) : 2.4
  • 拓扑分子极性表面积 : 144

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