88140-39-0 ((6''-malonylginsenoside-Rd methyl ester)

CAS号:
88140-39-0
英文名称:
6''-malonylginsenoside-Rd methyl ester
分子式:
C52H86O21
分子量:
1047.22665929794

6''-malonylginsenoside-Rd methyl ester(88140-39-0)名称与标识符

名称

英文别名:
6''-malonylginsenoside-Rd methyl ester;β-D-Glucopyranoside, (3β,12β)-20-(β-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-[6-O-(3-methoxy-1,3-dioxopropyl)-β-D-glucopyranosyl]- (9CI);

标识符

InChIKey:
HIFRMSNJGGYYSH-BKJHBZEZSA-N
Inchi:
1S/C52H86O21/c1-24(2)11-10-15-52(8,73-46-43(65)39(61)36(58)27(21-53)68-46)25-12-17-51(7)35(25)26(55)19-31-49(5)16-14-32(48(3,4)30(49)13-18-50(31,51)6)71-47-44(41(63)37(59)28(22-54)69-47)72-45-42(64)40(62)38(60)29(70-45)23-67-34(57)20-33(56)66-9/h11,25-32,35-47,53-55,58-65H,10,12-23H2,1-9H3/t25-,26-,27+,28+,29+,30?,31+,32+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1
SMILES:
O([C@H]1[C@@](C2[C@](C)(CC1)[C@]1([H])[C@@]([C@]3([C@@]([C@@H](O)C1)([H])[C@@H]([C@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(C)CC/C=C(/C)\C)CC3)C)(C)CC2)(C)C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)CC(OC)=O)[C@@H](O)[C@H](O)[C@H]1O

6''-malonylginsenoside-Rd methyl ester(88140-39-0)物化性质

实验特性

  • LogP : 0.08720
  • PSA : 330.51000
  • 沸点 : 1045.6±65.0 °C(Predicted)
  • 酸度系数(pKa) : 11.52±0.46(Predicted)
  • 密度 : 1.38±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 1046.57000

6''-malonylginsenoside-Rd methyl ester(88140-39-0)上下游