91739-01-4 ((Astragaloside II)

CAS号:
91739-01-4
英文名称:
Astragaloside II
分子式:
C43H70O15
分子量:
827.006915569305

Astragaloside II(91739-01-4)名称与标识符

名称

英文别名:
Astragaloside II;Cyclosieversioside D;C17798;Astrasieversianin VIII;Q27163026;(3beta,6alpha,16beta,20R,24S)-3-[(2-O-Acetyl-beta-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside;MFCD12546127;beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-3-[(2-O-acetyl-beta-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl-;84676-89-1;Astragaloside II (constituent of astragalus);91739-01-4;(3beta,6alpha,9beta,16beta,20R,24S)-3-((2-O-acetyl-beta-D-xylopyranosyl)oxy)-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside;AC-34277;AKOS030526182;1ST169063;[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate;NSC-641295;Astragaloside II (constituent of astragalus) [DSC];s9390;HY-N0433;AstragalosideII;(3beta,6alpha,9beta,16beta,20R,24S)-3-[(2-O-acetyl-beta-D-xylopyranosyl)oxy]-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside;DTXSID001316608;NCGC00532425-01;Astragaloside II, >=92% (HPLC);Astragaloside II (Standard);CHEBI:91026;HY-N0433R;CS-3712;CHEMBL3392006;AS-56724;0K5J34DHEN;

标识符

InChIKey:
AYWNHWGQTMCQIV-PENCHUSISA-N
Inchi:
1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1C[C@H]2[C@]3(C)C[C@@H]([C@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@]3(C)CC[C@@]32C[C@]23CC[C@@H](C(C)(C)[C@@H]21)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC(C)=O)O

Astragaloside II(91739-01-4)物化性质

计算特性

  • 精确分子量 : 826.47147152Da
  • 氢键供体数量 : 8
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 9
  • 同位素质量 : 826.47147152Da
  • 重原子数量 : 58
  • 复杂度 : 1580
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 21
  • 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) : 1.8
  • 拓扑分子极性表面积 : 234Ų

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