2446-63-1 (洋地黄毒苷元葡萄糖基岩藻糖苷,Glucodigifucoside)

洋地黄毒苷元葡萄糖基岩藻糖苷(2446-63-1)名称与标识符

名称

中文别名:
洋地黄毒苷元葡萄糖基岩藻糖苷;(3beta,5beta)-3-[(6-脱氧-4-O-beta-D-吡喃葡萄糖基-L-吡喃半乳糖基)氧基]-14-羟基心甾-20(22)-烯内酯;
英文别名:
(3beta,5beta)-3-{[(4xi)-6-deoxy-4-O-(beta-D-glucopyranosyl)-L-xylo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide;3β-[(4-O-β-D-Glucopyranosyl-6-deoxy-L-galactopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide;Glucodigifucoside;2446-63-1;DTXSID50947335;3;A-[(4-O-;A-D-Glucopyranosyl-6-deoxy-L-galactopyranosyl)oxy]-14-hydroxy-5;A-card-20(22)-enolide;3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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;3-[(3S, 5R, 8R, 9S, 10S, 13R, 14S, 17R)-3-[(3S, 4S, 6S)-3, 4-dihydroxy-6-methyl-5-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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;E88677;3-[(6-Deoxy-4-O-hexopyranosylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide;NS00093811;3beta-[(4-O-beta-D-Glucopyranosyl-6-deoxy-L-galactopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide;4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5H-furan-2-one;3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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;

标识符

InChIKey:
OQZGLOBKVNEEPK-HYYJYYHTSA-N
Inchi:
1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29-,30?,31?,32-,33-,34+,35-/m0/s1
SMILES:
O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@H]3CC[C@@H]21)OC1[C@H]([C@@H](C([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

洋地黄毒苷元葡萄糖基岩藻糖苷(2446-63-1)物化性质

实验特性

  • 溶解度 : 几乎不溶 (0.031 g/L) (25 ºC),
  • 密度 : 1.42±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 682.35644177 g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 6
  • 同位素质量 : 682.35644177 g/mol
  • 重原子数量 : 48
  • 复杂度 : 1250
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 16
  • 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) : 0.5
  • 拓扑分子极性表面积 : 205
  • 分子量 : 682.8

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