101559-98-2 (鸦胆子苷K,Picras-3-en-21-oicacid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3-(b-D-glucopyranosyloxy)-11,12-dihydroxy-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI))

CAS号:
101559-98-2
中文名称:
鸦胆子苷K
英文名称:
Picras-3-en-21-oicacid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3-(b-D-glucopyranosyloxy)-11,12-dihydroxy-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
分子式:
C36H48O18
分子量:
768.755533218384

鸦胆子苷K(101559-98-2)名称与标识符

名称

中文别名:
鸦胆子苷K;
英文别名:
Picras-3-en-21-oicacid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3-(b-D-glucopyranosyloxy)-11,12-dihydroxy-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI);Picras-3-en-21-oicacid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3-(b-D-glucopyranosyloxy)-11,12;2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acidderiv.;Picras-3-en-21-oicacid, 15-[[4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3-(b-D-glucopyranosyloxy)-11,12-dihydroxy-2,16-dioxo-,methyl ester, [11b,12a,15b(E)]-;Yadanzioside K;B0005-267638;101559-98-2;Methyl 3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate;F92739;CS-0110677;HY-133096;Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate;

标识符

InChIKey:
YJWLVGXIHBVPPC-UHFFFAOYSA-N
Inchi:
1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(40)52-26-28-35-12-49-36(28,32(47)48-7)29(45)24(44)27(35)34(6)10-17(39)25(14(2)16(34)9-19(35)51-30(26)46)53-31-23(43)22(42)21(41)18(11-37)50-31/h8,16,18-19,21-24,26-29,31,37,41-45H,9-12H2,1-7H3
SMILES:
O1CC23C4CC5C(C)=C(C(CC5(C)C2C(C(C1(C(=O)OC)C3C(C(=O)O4)OC(C=C(C)C(C)(C)OC(C)=O)=O)O)O)=O)OC1C(C(C(C(CO)O1)O)O)O

鸦胆子苷K(101559-98-2)物化性质

实验特性

  • PSA : 52.54
  • 颜色与性状 : Powder

计算特性

  • 精确分子量 : 272.08309
  • 氢键供体数量 : 6
  • 氢键受体数量 : 18
  • 可旋转化学键数量 : 11
  • 同位素质量 : 768.28406468g/mol
  • 重原子数量 : 54
  • 复杂度 : 1670
  • 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 : 15
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 1
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -1
  • 拓扑分子极性表面积 : 271Ų

鸦胆子苷K(101559-98-2)参考资料

Reaxys RN:
PubChem CID: