95851-41-5 (地肤子皂苷II,momordin II)

CAS号:
95851-41-5
中文名称:
地肤子皂苷II
英文名称:
momordin II
分子式:
C47H74O18
分子量:
927.07967710495
植物源:

地肤子皂苷II(95851-41-5)名称与标识符

名称

中文别名:
地肤子皂苷II;
英文别名:
momordin II;(+)-Momordin II;3-O-α-L-Arabinopyranosyl-(1→3)-β-D-glucuronopyranosyloleanolic acid 28-O-α-D-glucopyranoside;Hemsloside Ma 1;(3β)-28-(β-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-α-L-arabinopyranosyl-β-D-glucopyranosiduronic acid (ACI);D;L;95851-41-5;FS-7807;HY-113767;CS-0063265;beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxo-olean-12-en-3-yl 3-O-alpha-L-arabinopyranosyl-;Momordin Ii (oleanolic Acid);(2S,3S,4S,5R,6S)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid;beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-alpha-L-arabinopyranosyl-;(2S,3S,4S,5R,6S)-6-{[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-(((6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid;

标识符

InChIKey:
BAJBCZHVQXVBMJ-BEXQNKOFSA-N
Inchi:
1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
SMILES:
C([C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@]4(CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(CC2)C)C)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

地肤子皂苷II(95851-41-5)物化性质

实验特性

  • LogP : 0.87190
  • PSA : 291.82000
  • 颜色与性状 : Powder

计算特性

  • 精确分子量 : 926.48800
  • 氢键供体数量 : 10
  • 氢键受体数量 : 18
  • 可旋转化学键数量 : 9
  • 同位素质量 : 926.48751551g/mol
  • 重原子数量 : 65
  • 复杂度 : 1830
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 19
  • 不确定原子立构中心数量 : 3
  • 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) : 2.8
  • 拓扑分子极性表面积 : 292Ų