101843-83-8 (棉毛黄芪皂甙Ⅳ,b-D-Xylopyranoside, (3b,6a,16b,20R,24S)-20,24-epoxy-16,25-dihydroxy-6-(b-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)-(9CI))

CAS号:
101843-83-8
中文名称:
棉毛黄芪皂甙Ⅳ
英文名称:
b-D-Xylopyranoside, (3b,6a,16b,20R,24S)-20,24-epoxy-16,25-dihydroxy-6-(b-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)-(9CI)
分子式:
C46H76O17
分子量:
901.085456848145

棉毛黄芪皂甙Ⅳ(101843-83-8)名称与标识符

名称

中文别名:
棉毛黄芪皂甙Ⅳ;
英文别名:
b-D-Xylopyranoside, (3b,6a,16b,20R,24S)-20,24-epoxy-16,25-dihydroxy-6-(b-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)-(9CI);ASTRASIEVERSIANIN 15(RG);b-D-Xylopyranoside, (3b,6a,16b,20R,24S)-20,24-epoxy-16,25-dihydroxy-6-(b-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl2-O-(6-de;b-D-Xylopyranoside, (3b,6a,16b,20R,24S)-20,24-epoxy-16,25-dihydroxy-6-(b-D-xylopyranosyloxy)-9...;(5xi,6beta,8xi,9xi,16alpha,20R,24S)-3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-xylopyranoside;astrasieversianin XV;101843-83-8;(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3R,9R,12S,14R,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol;beta-D-Xylopyranoside, (3beta,6alpha,16beta,24S)-20,24-epoxy-16,25-dihydroxy-6-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-;

标识符

InChIKey:
KQSZHSKJNNXOTD-WIIISCGOSA-N
Inchi:
1S/C46H76O17/c1-20-28(50)31(53)33(55)38(59-20)62-34-30(52)23(49)18-58-39(34)61-26-10-12-46-19-45(46)14-13-42(6)35(44(8)11-9-27(63-44)41(4,5)56)21(47)16-43(42,7)25(45)15-24(36(46)40(26,2)3)60-37-32(54)29(51)22(48)17-57-37/h20-39,47-56H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25?,26?,27-,28-,29-,30-,31+,32+,33+,34+,35-,36?,37-,38-,39-,42+,43-,44+,45?,46+/m0/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@@H]1CC2[C@]3(C)C[C@H]([C@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@]3(C)CCC32C[C@]23CCC(C(C)(C)C21)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O

棉毛黄芪皂甙Ⅳ(101843-83-8)物化性质

计算特性

  • 精确分子量 : 900.508251g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 8
  • 同位素质量 : 900.508251g/mol
  • 重原子数量 : 63
  • 复杂度 : 1700
  • 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 : 4
  • 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) : 0.2
  • 拓扑分子极性表面积 : 267Ų
  • 分子量 : 901.1g/mol