156769-94-7 (B-D-吡喃葡萄糖苷,(3B,6A,16B,24S)-3-[(2,3-二-O-乙酰基-B-D-吡喃木糖基)氧基]-16,24,25-三羟基-9,19-环羊毛甾烷-6-基,B-D-GLUCOPYRANOSIDE, (3B,6A,16B,24S)-3-[(2,3-DI-O-ACETYL-B-D-XYLOPYRANOSYL)OXY]-16,24,25-TRIHYDROXY-9,19-CYCLOLANOSTAN-6-YL)

CAS号:
156769-94-7
中文名称:
B-D-吡喃葡萄糖苷,(3B,6A,16B,24S)-3-[(2,3-二-O-乙酰基-B-D-吡喃木糖基)氧基]-16,24,25-三羟基-9,19-环羊毛甾烷-6-基
英文名称:
B-D-GLUCOPYRANOSIDE, (3B,6A,16B,24S)-3-[(2,3-DI-O-ACETYL-B-D-XYLOPYRANOSYL)OXY]-16,24,25-TRIHYDROXY-9,19-CYCLOLANOSTAN-6-YL
分子式:
C45H74O16
分子量:
871.1

B-D-吡喃葡萄糖苷,(3B,6A,16B,24S)-3-[(2,3-二-O-乙酰基-B-D-吡喃木糖基)氧基]-16,24,25-三羟基-9,19-环羊毛甾烷-6-基(156769-94-7)名称与标识符

名称

英文别名:
b-D-Glucopyranoside, (3b,6a,16b,24S)-3-[(2,3-di-O-acetyl-b-D-xylopyranosyl)oxy]-16,24,25-trihydroxy-9,19-cyclolanostan-6-yl;AgroastragalosideI;Agroastragaloside I;CID 101665836;β-D-Glucopyranoside, (3β,6α,16β,24S)-3-[(2,3-di-O-acetyl-β-D-xylopyranosyl)oxy]-16,24,25-trihydroxy-9,19-cyclolanostan-6-yl;[(2S,3R,4S,5R)-3-acetyloxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-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]-5-hydroxyoxan-4-yl] acetate;156769-94-7;HY-N10048;CS-0253722;

标识符

InChIKey:
ZQWCDHXEDOSWFH-YAQXNABZSA-N
Inchi:
1S/C45H74O16/c1-21(10-11-29(51)41(6,7)55)31-24(49)17-43(9)28-16-26(59-38-34(54)33(53)32(52)27(18-46)60-38)37-40(4,5)30(12-13-45(37)20-44(28,45)15-14-42(31,43)8)61-39-36(58-23(3)48)35(57-22(2)47)25(50)19-56-39/h21,24-39,46,49-55H,10-20H2,1-9H3/t21-,24+,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,39+,42-,43+,44+,45-/m1/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@H](C)CC[C@@H](C(C)(C)O)O)[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)OC(C)=O)OC(C)=O)O

B-D-吡喃葡萄糖苷,(3B,6A,16B,24S)-3-[(2,3-二-O-乙酰基-B-D-吡喃木糖基)氧基]-16,24,25-三羟基-9,19-环羊毛甾烷-6-基(156769-94-7)物化性质

实验特性

  • 沸点 : 925.9±65.0 °C(Predicted)
  • 酸度系数(pKa) : 12.87±0.70(Predicted)
  • 密度 : 1.34±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 870.49768627g/mol
  • 氢键供体数量 : 8
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 14
  • 同位素质量 : 870.49768627g/mol
  • 重原子数量 : 61
  • 复杂度 : 1630
  • 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) : 2.6
  • 拓扑分子极性表面积 : 251

B-D-吡喃葡萄糖苷,(3B,6A,16B,24S)-3-[(2,3-二-O-乙酰基-B-D-吡喃木糖基)氧基]-16,24,25-三羟基-9,19-环羊毛甾烷-6-基(156769-94-7)推荐厂家 更多厂家(6)