111567-21-6 (3-O-[β-D-吡喃木糖基-(1?2)-[α-L-鼠李糖基-(1?3)]-β-D-葡萄糖醛酸吡喃糖苷],β-D-吡喃葡萄糖基酯-3β-3-羟基-12-油酸,3-O-[beta-D-Xylopyranosyl-(1?2)-[alpha-L-rhamnopyranosyl-(1?3)]-beta-D-glucuronopyranoside],beta-D-glucopyranosyl ester -3beta-3-Hysroxy-12-oleanen-28-oic acid)

CAS号:
111567-21-6
中文名称:
3-O-[β-D-吡喃木糖基-(1?2)-[α-L-鼠李糖基-(1?3)]-β-D-葡萄糖醛酸吡喃糖苷],β-D-吡喃葡萄糖基酯-3β-3-羟基-12-油酸
英文名称:
3-O-[beta-D-Xylopyranosyl-(1?2)-[alpha-L-rhamnopyranosyl-(1?3)]-beta-D-glucuronopyranoside],beta-D-glucopyranosyl ester -3beta-3-Hysroxy-12-oleanen-28-oic acid
分子式:
C53H84O22
分子量:
1073.22087955475
植物源:

3-O-[β-D-吡喃木糖基-(1?2)-[α-L-鼠李糖基-(1?3)]-β-D-葡萄糖醛酸吡喃糖苷],β-D-吡喃葡萄糖基酯-3β-3-羟基-12-油酸(111567-21-6)名称与标识符

名称

英文别名:
3-O-[beta-D-Xylopyranosyl-(1?2)-[alpha-L-rhamnopyranosyl-(1?3)]-beta-D-glucuronopyranoside],beta-D-glucopyranosyl ester -3beta-3-Hysroxy-12-oleanen-28-oic acid;Molluscicidal agent-1;HY-N12152;CS-0892532;(3BETA)-28-(BETA-D-GLUCOPYRANOSYLOXY)-28-OXOOLEAN-12-EN-3-YL O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->3)-O-[BETA-D-XYLOPYRANOSYL-(1->2)]-BETA-D-GLUCOPYRANOSIDURONIC ACID;111567-21-6;E88910;DA-75658;beta-D-Glucopyranosyl 3-O-[(O-beta-D-xylopyranosyl-(1-->2) (O-alpha-L-rhamnopyranosyl(1-->3)beta-D-glucuronopyranosyl]oleanolate;

标识符

InChIKey:
KJUYGRKBLRHDHL-BDGYRHNBSA-N
Inchi:
1S/C53H84O22/c1-22-30(56)33(59)36(62)44(69-22)72-39-38(64)40(42(65)66)73-46(41(39)74-43-35(61)31(57)25(55)21-68-43)71-29-12-13-50(6)27(49(29,4)5)11-14-52(8)28(50)10-9-23-24-19-48(2,3)15-17-53(24,18-16-51(23,52)7)47(67)75-45-37(63)34(60)32(58)26(20-54)70-45/h9,22,24-41,43-46,54-64H,10-21H2,1-8H3,(H,65,66)/t22-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,41+,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](CO)O6)O)O)O)CCC(C)(C)C[C@H]5C4=CC[C@@H]32)C1(C)C

3-O-[β-D-吡喃木糖基-(1?2)-[α-L-鼠李糖基-(1?3)]-β-D-葡萄糖醛酸吡喃糖苷],β-D-吡喃葡萄糖基酯-3β-3-羟基-12-油酸(111567-21-6)物化性质

计算特性

  • 精确分子量 : 1072.54542430g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 11
  • 同位素质量 : 1072.54542430g/mol
  • 重原子数量 : 75
  • 复杂度 : 2130
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 27
  • 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) : 1.7
  • 拓扑分子极性表面积 : 351Ų

3-O-[β-D-吡喃木糖基-(1?2)-[α-L-鼠李糖基-(1?3)]-β-D-葡萄糖醛酸吡喃糖苷],β-D-吡喃葡萄糖基酯-3β-3-羟基-12-油酸(111567-21-6)推荐厂家 更多厂家(4)