560-53-2 (Card-20(22)-烯醇化物,3-[(2,6-二脱氧-4-O-b-D-吡喃葡萄糖基-3-O-甲基-b-D-核糖-己糖基)氧基]-5,14-二羟基-19-氧代-(3b,5b)-,Card-20(22)-enolide,3-[(2,6-dideoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b,5b)-)

CAS号:
560-53-2
中文名称:
Card-20(22)-烯醇化物,3-[(2,6-二脱氧-4-O-b-D-吡喃葡萄糖基-3-O-甲基-b-D-核糖-己糖基)氧基]-5,14-二羟基-19-氧代-(3b,5b)-
英文名称:
Card-20(22)-enolide,3-[(2,6-dideoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b,5b)-
分子式:
C36H54O14
分子量:
710.805572986603

Card-20(22)-烯醇化物,3-[(2,6-二脱氧-4-O-b-D-吡喃葡萄糖基-3-O-甲基-b-D-核糖-己糖基)氧基]-5,14-二羟基-19-氧代-(3b,5b)-(560-53-2)名称与标识符

名称

中文别名:
毒毛花苷K;
英文别名:
Card-20(22)-enolide,3-[(2,6-dideoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b,5b)-;5.β.-Card-20(22)-enolide, 3.β.-[(2,6-dideoxy-4-o-.β.-D-glucopyranosyl-3-o-methyl-.β.-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-;Card-20(22)-enolide,3-[(2,6-dideoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b;K-STROPHANTHIN;K-strophanthin-beta;(3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D -glucopyranosyl-3-O-methyl-beta-D -ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide;5-beta-Card-20(22)-enolide, 3-beta-((2,6-di;beta-k-Strophanthin;beta-Strophanthobioside, strophanthidin-3;BRN 0076510;NSC 4320;Strophanthidin-glucocymarosid;Strophanthidin-glucocymarosid [German];STROPHANTHIN;Strophanthin K;NS00093782;CHEBI:80753;560-53-2;SCHEMBL6940151;k-Strophanthin-beta; Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-;NSC-4320;CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.)-;CHEMBL540506;5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-;k-Strophanthin-beta (Strophanthidin-Cym-Glc);5-18-05-00132 (Beilstein Handbook Reference);Q27149806;Strophosid;UNII-K935S3T1OE;EINECS 209-210-9;DTXSID00971387;(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;NSC-7670;K935S3T1OE;K-Strophanthin-.beta.;Strophanthin K (crystalline);.beta.-Strophanthobioside, strophanthidin-3;3-[(2,6-Dideoxy-4-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide #;FHIREUBIEIPPMC-UHFFFAOYSA-N;5.beta.-Card-20(22)-enolide,6-dideoxy-4-o-.beta.-D-glucopyranosyl-3-o-methyl-.beta.-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-;5.beta.-Card-20(22)-enolide, 3.beta.-((2,6-dideoxy-4-O-.beta.-D-glucopyranosyl-3-o-methyl-.beta.-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-;STROPHANTHIN-K, BETA;.beta.-k-Strophanthin;NSC7670;NSC4320;Card-20(22)-enolide,6-dideoxy-4-O-.beta.-D-glucopyranosyl-3-O-methyl-.beta.-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)-;Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-.beta.-D-glucopyranosyl-3-O-methyl-.beta.-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)-;NCI60_004001;

标识符

InChIKey:
FHIREUBIEIPPMC-SADZTDHOSA-N
Inchi:
1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1
SMILES:
O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C=O)CC[C@@H](C[C@]3(CC[C@@H]21)O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC

Card-20(22)-烯醇化物,3-[(2,6-二脱氧-4-O-b-D-吡喃葡萄糖基-3-O-甲基-b-D-核糖-己糖基)氧基]-5,14-二羟基-19-氧代-(3b,5b)-(560-53-2)物化性质

实验特性

  • LogP : 0.25750
  • PSA : 210.90000
  • 折射率 : 1.6130 (estimate)
  • 沸点 : 628.39°C (rough estimate)
  • 熔点 : 195°C
  • 闪点 : 270.1°C
  • 密度 : 1.1625 (rough estimate)

计算特性

  • 精确分子量 : 710.351
  • 氢键供体数量 : 6
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 8
  • 同位素质量 : 710.351
  • 重原子数量 : 50
  • 复杂度 : 1330
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 17
  • 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) : _0.8
  • 拓扑分子极性表面积 : 211A^2

Card-20(22)-烯醇化物,3-[(2,6-二脱氧-4-O-b-D-吡喃葡萄糖基-3-O-甲基-b-D-核糖-己糖基)氧基]-5,14-二羟基-19-氧代-(3b,5b)-(560-53-2)推荐厂家 更多厂家(1)

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