141544-48-1 (b-D-吡喃半乳糖苷,(3b,4a)-13,28-环氧-23-羟基-11-烯-3-基O-b-D-吡喃葡萄糖基-(1,2)-O-[O-b-D-吡喃葡萄糖基-(1,4)-b-D-吡喃葡萄糖基-(1,3)]-6-脱氧-(9CI),b-D-Galactopyranoside, (3b,4a)-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-b-D-glucopyranosyl-(1®2)-O-[O-b-D-glucopyranosyl-(1®4)-b-D-glucopyranosyl-(1®3)]-6-deoxy- (9CI))

CAS号:
141544-48-1
中文名称:
b-D-吡喃半乳糖苷,(3b,4a)-13,28-环氧-23-羟基-11-烯-3-基O-b-D-吡喃葡萄糖基-(1,2)-O-[O-b-D-吡喃葡萄糖基-(1,4)-b-D-吡喃葡萄糖基-(1,3)]-6-脱氧-(9CI)
英文名称:
b-D-Galactopyranoside, (3b,4a)-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-b-D-glucopyranosyl-(1®2)-O-[O-b-D-glucopyranosyl-(1®4)-b-D-glucopyranosyl-(1®3)]-6-deoxy- (9CI)
分子式:
C54H88O22
分子量:
1089.26333999634

b-D-吡喃半乳糖苷,(3b,4a)-13,28-环氧-23-羟基-11-烯-3-基O-b-D-吡喃葡萄糖基-(1,2)-O-[O-b-D-吡喃葡萄糖基-(1,4)-b-D-吡喃葡萄糖基-(1,3)]-6-脱氧-(9CI)(141544-48-1)名称与标识符

名称

英文别名:
b-D-Galactopyranoside, (3b,4a)-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-b-D-glucopyranosyl-(1&...;Songarosaponin C;3)]-6-deoxy- (9CI);3-O-((beta-D-Glucopyranosyl(1-4))-(beta-D-glucopyranosyl(1-3))-(beta-D-glucopyranosyl(1-2))-beta-D-fucopyranosyl)-13,28-epoxyolea-11-ene-3,23,-diol;4)-b-D-glucopyranosyl-(1®b-D-Galactopyranoside, (3b,4a)-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-b-D-glucopyranosyl-(1®beta-D-Galactopyranoside, (3beta,4alpha)-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3))-6-deoxy-;beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl beta-D-glucopyranosyl-(1->2)-6-deoxy-1-C;141544-48-1;

标识符

InChIKey:
QCTOOMMAXGMSIZ-UWEADKLSSA-N
Inchi:
1S/C54H88O22/c1-24-32(59)39(66)43(74-45-41(68)37(64)34(61)26(20-56)71-45)54(75-24,76-46-42(38(65)35(62)27(21-57)72-46)73-44-40(67)36(63)33(60)25(19-55)70-44)30-8-11-48(4)28(49(30,5)22-58)9-12-50(6)29(48)10-13-53-31-18-47(2,3)14-16-52(31,23-69-53)17-15-51(50,53)7/h10,13,24-46,55-68H,8-9,11-12,14-23H2,1-7H3/t24-,25-,26-,27-,28?,29?,30?,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,48+,49?,50-,51+,52?,53?,54+/m1/s1
SMILES:
O1CC23CCC(C)(C)C[C@@H]2C21C=CC1[C@@]4(C)CCC([C@@]5([C@@H]([C@H]([C@@H]([C@@H](C)O5)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)C(C)(CO)C4CC[C@@]1(C)[C@]2(C)CC3

b-D-吡喃半乳糖苷,(3b,4a)-13,28-环氧-23-羟基-11-烯-3-基O-b-D-吡喃葡萄糖基-(1,2)-O-[O-b-D-吡喃葡萄糖基-(1,4)-b-D-吡喃葡萄糖基-(1,3)]-6-脱氧-(9CI)(141544-48-1)物化性质

计算特性

  • 精确分子量 : 1088.57672443g/mol
  • 氢键供体数量 : 14
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 11
  • 同位素质量 : 1088.57672443g/mol
  • 重原子数量 : 76
  • 复杂度 : 2120
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 24
  • 不确定原子立构中心数量 : 6
  • 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
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 357Ų