110352-77-7 (b-D-吡喃葡萄糖苷,(3b,16a)-16,28-二羟基油酸-11,13(18)-二烯-3-基O-6-脱氧-a-L-吡喃甘露糖基-(1-4)-O-[b-D-吡喃葡萄糖基-(1-6)]-(9CI),b-D-Glucopyranoside, (3b,16a)-16,28-dihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-[b-D-glucopyranosyl-(1®6)]- (9CI))

CAS号:
110352-77-7
中文名称:
b-D-吡喃葡萄糖苷,(3b,16a)-16,28-二羟基油酸-11,13(18)-二烯-3-基O-6-脱氧-a-L-吡喃甘露糖基-(1-4)-O-[b-D-吡喃葡萄糖基-(1-6)]-(9CI)
英文名称:
b-D-Glucopyranoside, (3b,16a)-16,28-dihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-[b-D-glucopyranosyl-(1®6)]- (9CI)
分子式:
C48H78O17
分子量:
927.122737407684

b-D-吡喃葡萄糖苷,(3b,16a)-16,28-二羟基油酸-11,13(18)-二烯-3-基O-6-脱氧-a-L-吡喃甘露糖基-(1-4)-O-[b-D-吡喃葡萄糖基-(1-6)]-(9CI)(110352-77-7)名称与标识符

名称

英文别名:
Oleanane,b-D-glucopyranoside deriv.;(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihy;6)]- (9CI);b-D-Glucopyranoside, (3b,16a)-16,28-dihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-a-L-mannopyranosyl-(1®(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;Q27108209;110352-77-7;CHEBI:8997;Saikosaponin BK1;DTXSID40331683;C08976;

标识符

InChIKey:
PYJMYPPFWASOJX-YSNVVKQWSA-N
Inchi:
1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)C[C@H]([C@@]5(CO)CCC(C)(C)CC5=C4C=C[C@@H]32)O)C1(C)C

b-D-吡喃葡萄糖苷,(3b,16a)-16,28-二羟基油酸-11,13(18)-二烯-3-基O-6-脱氧-a-L-吡喃甘露糖基-(1-4)-O-[b-D-吡喃葡萄糖基-(1-6)]-(9CI)(110352-77-7)物化性质

计算特性

  • 精确分子量 : 926.52390102g/mol
  • 氢键供体数量 : 11
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 9
  • 同位素质量 : 926.52390102g/mol
  • 重原子数量 : 65
  • 复杂度 : 1790
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 23
  • 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) : 1.6
  • 拓扑分子极性表面积 : 278Ų