118524-12-2 (b-D-Galactopyranoside, (2a,3b,5a,6b,25R)-2,6-dihydroxyspirostan-3-ylO-b-D-glucopyranosyl-(1&reg,b-D-Galactopyranoside, (2a,3b,5a,6b,25R)-2,6-dihydroxyspirostan-3-ylO-b-D-glucopyranosyl-(1®3)-O-b-D-glucopyranosyl-(1®4)- (9CI))

CAS号:
118524-12-2
中文名称:
b-D-Galactopyranoside, (2a,3b,5a,6b,25R)-2,6-dihydroxyspirostan-3-ylO-b-D-glucopyranosyl-(1&reg
英文名称:
b-D-Galactopyranoside, (2a,3b,5a,6b,25R)-2,6-dihydroxyspirostan-3-ylO-b-D-glucopyranosyl-(1®3)-O-b-D-glucopyranosyl-(1®4)- (9CI)
分子式:
C45H74O20
分子量:
935.057076931
植物源:

b-D-Galactopyranoside, (2a,3b,5a,6b,25R)-2,6-dihydroxyspirostan-3-ylO-b-D-glucopyranosyl-(1&reg(118524-12-2)名称与标识符

名称

英文别名:
b-D-Galactopyranoside, (2a,3b,5a,6b,25R)-2,6-dihydroxyspirostan-3-ylO-b-D-glucopyranosyl-(1®3)-O-b-D-glucopyranosyl-(1®4)- (9CI);Ampeloside Bs1;Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran],b-D-galactopyranoside deriv.;Spirostan, b-D-galactopyranoside deriv.;β-D-Galactopyranoside, (2α,3β,5α,6β,25R)-2,6-dihydroxyspirostan-3-yl O-β-D-glucopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→4)-;(2alpha,3beta,5alpha,6beta,25R)-2,6-Dihydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->4)-beta-D-galactopyranoside;DTXSID201104928;118524-12-2;CHEBI:176329;2-[2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;

标识符

InChIKey:
OBNCZXYHSIJOME-POWBFILWSA-N
Inchi:
1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-/m1/s1
SMILES:
O1[C@]2(CC[C@@H](C)CO2)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3C[C@H]([C@H]4C[C@H]([C@@H](C[C@]4(C)[C@H]3CC[C@@]12C)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O

b-D-Galactopyranoside, (2a,3b,5a,6b,25R)-2,6-dihydroxyspirostan-3-ylO-b-D-glucopyranosyl-(1&reg(118524-12-2)物化性质

计算特性

  • 精确分子量 : 934.47734475g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 9
  • 同位素质量 : 934.47734475g/mol
  • 重原子数量 : 65
  • 复杂度 : 1650
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 29
  • 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) : -1.2
  • 拓扑分子极性表面积 : 317Ų