168111-48-6 (b-D-吡喃葡萄糖醛酸,(3b)-28-(b-D-吡喃葡萄糖基氧基)-28-氧代-12-烯-3-基-3-O-[(1S,2S)-2-羧基-1-(羧甲氧基)-2-羟乙基]-,b-D-Glucopyranosiduronic acid, (3b)-28-(b-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-)

CAS号:
168111-48-6
中文名称:
b-D-吡喃葡萄糖醛酸,(3b)-28-(b-D-吡喃葡萄糖基氧基)-28-氧代-12-烯-3-基-3-O-[(1S,2S)-2-羧基-1-(羧甲氧基)-2-羟乙基]-
英文名称:
b-D-Glucopyranosiduronic acid, (3b)-28-(b-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-
分子式:
C47H72O20
分子量:
957.06259727478

b-D-吡喃葡萄糖醛酸,(3b)-28-(b-D-吡喃葡萄糖基氧基)-28-氧代-12-烯-3-基-3-O-[(1S,2S)-2-羧基-1-(羧甲氧基)-2-羟乙基]-(168111-48-6)名称与标识符

名称

英文别名:
b-D-Glucopyranosiduronic acid, (3b)-28-(b-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-;(2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecah;(2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid;Betavulgaroside III;alpha-D-Glucopyranosiduronic acid,(3alpha)-28-(alpha-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)- 2-hydroxyethyl)-;168111-48-6;168009-90-3;AKOS040761310;Achyranthoside C;

标识符

InChIKey:
GNCYMXULNXKROG-QOOHMOHJSA-N
Inchi:
1S/C47H72O20/c1-42(2)14-16-47(41(61)67-39-30(53)29(52)28(51)23(19-48)63-39)17-15-45(6)21(22(47)18-42)8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-46(25,45)7)64-40-32(55)34(31(54)35(66-40)37(59)60)65-38(33(56)36(57)58)62-20-27(49)50/h8,22-26,28-35,38-40,48,51-56H,9-20H2,1-7H3,(H,49,50)(H,57,58)(H,59,60)/t22-,23-,24?,25?,26?,28-,29+,30-,31+,32-,33?,34+,35+,38?,39+,40-,44+,45-,46-,47+/m1/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)OC(C(C(=O)O)O)OCC(=O)O)O)C1CC[C@@]2(C)C(CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](CO)O6)O)O)O)CCC(C)(C)C[C@@H]5C4=CCC32)C1(C)C

b-D-吡喃葡萄糖醛酸,(3b)-28-(b-D-吡喃葡萄糖基氧基)-28-氧代-12-烯-3-基-3-O-[(1S,2S)-2-羧基-1-(羧甲氧基)-2-羟乙基]-(168111-48-6)物化性质

计算特性

  • 精确分子量 : 956.46169468g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 14
  • 同位素质量 : 956.46169468g/mol
  • 重原子数量 : 67
  • 复杂度 : 1920
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 不确定原子立构中心数量 : 5
  • 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) : 3.4
  • 拓扑分子极性表面积 : 326Ų

b-D-吡喃葡萄糖醛酸,(3b)-28-(b-D-吡喃葡萄糖基氧基)-28-氧代-12-烯-3-基-3-O-[(1S,2S)-2-羧基-1-(羧甲氧基)-2-羟乙基]-(168111-48-6)相关文献