156009-82-4 (b-D-Glucopyranoside, (3b,6a,12b,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-a-D-glucopyranosyl-(1&reg,b-D-Glucopyranoside, (3b,6a,12b,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-a-D-glucopyranosyl-(1®6)-O-[b-D-xylopyranosyl-(1®2)]- (9CI))

CAS号:
156009-82-4
中文名称:
b-D-Glucopyranoside, (3b,6a,12b,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-a-D-glucopyranosyl-(1&reg
英文名称:
b-D-Glucopyranoside, (3b,6a,12b,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-a-D-glucopyranosyl-(1®6)-O-[b-D-xylopyranosyl-(1®2)]- (9CI)
分子式:
C47H80O19
分子量:
949.126717567444
植物源:

b-D-Glucopyranoside, (3b,6a,12b,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-a-D-glucopyranosyl-(1&reg(156009-82-4)名称与标识符

名称

英文别名:
b-D-Glucopyranoside, (3b,6a,12b,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-a-D-glucopyranosyl-(1®2)]- (9CI);Dammarane,b-D-glucopyranoside deriv.;Vinaginsenoside R6;β-D-Glucopyranoside, (3β,6α,12β,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-α-D-glucopyranosyl-(1→6)-O-[β-D-xylopyranosyl-(1→2)]-;DTXSID401101601;beta-D-Glucopyranoside, (3beta,6alpha,12beta,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-alpha-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-;CHEBI:191508;156009-82-4;2-[[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;

标识符

InChIKey:
MGROSLQKCJXSBT-UHFFFAOYSA-N
Inchi:
1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3
SMILES:
O(C1C(C(C(C(COC2C(C(C(C(CO)O2)O)O)O)O1)O)O)OC1C(C(C(CO1)O)O)O)C1CC2(C)C(CC(C3C(C4(C)CCC(C(C)(C)O)O4)CCC23C)O)C2(C)CCC(C(C)(C)C21)O

b-D-Glucopyranoside, (3b,6a,12b,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-a-D-glucopyranosyl-(1&reg(156009-82-4)物化性质

计算特性

  • 精确分子量 : 948.52938032g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 10
  • 同位素质量 : 948.52938032g/mol
  • 重原子数量 : 66
  • 复杂度 : 1710
  • 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 : 26
  • 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) : -0.7
  • 拓扑分子极性表面积 : 307Ų