128585-03-5 (b-D-吡喃葡萄糖苷,(3b,22a,25R)-螺旋体-5-烯-3-基O-b-D-吡喃木糖基-(1-3)-O-[O-b-D-吡喃木糖基-(1-4)-6-脱氧-a-L-吡喃甘露糖基-(1-4)]-(9CI),b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI))

CAS号:
128585-03-5
中文名称:
b-D-吡喃葡萄糖苷,(3b,22a,25R)-螺旋体-5-烯-3-基O-b-D-吡喃木糖基-(1-3)-O-[O-b-D-吡喃木糖基-(1-4)-6-脱氧-a-L-吡喃甘露糖基-(1-4)]-(9CI)
英文名称:
b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI)
分子式:
C49H79NO19
分子量:
986.146877527237

b-D-吡喃葡萄糖苷,(3b,22a,25R)-螺旋体-5-烯-3-基O-b-D-吡喃木糖基-(1-3)-O-[O-b-D-吡喃木糖基-(1-4)-6-脱氧-a-L-吡喃甘露糖基-(1-4)]-(9CI)(128585-03-5)名称与标识符

名称

英文别名:
b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®Incanumine;(3beta,22alpha,25R)-Spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-L-mannopyranosyl-(1-4))-beta-D-glucopyranoside;4)]- (9CI);4)-6-deoxy-a-L-mannopyranosyl-(1®beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-man;O(3)-(beta-Xylopyranosyl-(1-3(glu))-(beta-xylopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-4(glu)))-beta-glucopyranosyl)-solasodine;2-[4,5-dihydroxy-6-[5-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol;spirosol-5-en-3-yl pentopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]hexopyranoside;beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl-(1-4))-;128585-03-5;DTXSID30926168;

标识符

InChIKey:
JUIQDBJRSFBVFU-UHFFFAOYSA-N
Inchi:
1S/C49H79NO19/c1-20-8-13-49(50-16-20)21(2)32-30(69-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,32)5)64-46-39(60)42(68-44-37(58)34(55)29(53)19-62-44)41(31(17-51)65-46)67-45-38(59)35(56)40(22(3)63-45)66-43-36(57)33(54)28(52)18-61-43/h6,20-22,24-46,50-60H,7-19H2,1-5H3
SMILES:
O1C2(CCC(C)CN2)C(C)C2C1CC1C3CC=C4CC(CCC4(C)C3CCC12C)OC1C(C(C(C(CO)O1)OC1C(C(C(C(C)O1)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O

b-D-吡喃葡萄糖苷,(3b,22a,25R)-螺旋体-5-烯-3-基O-b-D-吡喃木糖基-(1-3)-O-[O-b-D-吡喃木糖基-(1-4)-6-脱氧-a-L-吡喃甘露糖基-(1-4)]-(9CI)(128585-03-5)物化性质

实验特性

  • PSA : 297.4

计算特性

  • 精确分子量 : 985.52477
  • 氢键供体数量 : 11
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 9
  • 同位素质量 : 985.52462929g/mol
  • 重原子数量 : 69
  • 复杂度 : 1830
  • 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) : -0.9
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 297Ų