61105-51-9 ((20S)-2,16α,20,25-四羟基葫芦-1,5-二烯-3,11,22-三酮-2-O-β-D-吡喃葡萄糖苷,(20S)-2,16alpha,20,25-tetrahydroxycucurbita-1,5-diene-3,11,22-trione-2-O-beta-D-glucopyranoside)

CAS号:
61105-51-9
中文名称:
(20S)-2,16α,20,25-四羟基葫芦-1,5-二烯-3,11,22-三酮-2-O-β-D-吡喃葡萄糖苷
英文名称:
(20S)-2,16alpha,20,25-tetrahydroxycucurbita-1,5-diene-3,11,22-trione-2-O-beta-D-glucopyranoside
分子式:
C36H54O12
分子量:
678.806772708893

(20S)-2,16α,20,25-四羟基葫芦-1,5-二烯-3,11,22-三酮-2-O-β-D-吡喃葡萄糖苷(61105-51-9)名称与标识符

名称

英文别名:
(20S)-2,16alpha,20,25-tetrahydroxycucurbita-1,5-diene-3,11,22-trione-2-O-beta-D-glucopyranoside;2-O-beta-D-glucopyranosyl-cucurbitacin L;2-O-beta-D-glucopyranosylcucurbitacin L;bryoamaride;cucurbitacin L 2-O-beta-D-glucopyranoside;cucurbitacin L 2-O-beta-glucopyranoside;(10α)-2-(β-D-Glucopyranosyloxy)-9β-methyl-16α,20,25-trihydroxy-19-norlanosta-1,5-diene-3,11,22-trione;(8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-he;19-NORLANOSTA-1,5-DIENE-3,11,22-TRIONE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-16,20,25-TRIHYDROXY-9-METHYL-, (9.BETA.,10.ALPHA.,16.ALPHA.)-;CUCURBITACIN L 2-O-.BETA.-D-GLUCOPYRANOSIDE;Bryoamarid;88W3BYP3S8;23,24-Dihydrocucurbitacin I 2-o-D-glucoside;(8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione;NS00094690;61105-51-9;DTXSID30658770;Q4981048;(10alpha)-2-(beta-D-Glucopyranosyloxy)-9beta-methyl-16alpha,20,25-trihydroxy-19-norlanosta-1,5-diene-3,11,22-trione;2-O-beta-D-glucopyranosyl cucurbitacin L;

标识符

InChIKey:
QCAZYVAEXLGYLV-HPCBBFKLSA-N
Inchi:
1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1
SMILES:
O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4C(C)(C)C(C(=C[C@H]4[C@]3(C)C(C[C@]2(C)[C@H]1[C@@](C(CCC(C)(C)O)=O)(C)O)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O

(20S)-2,16α,20,25-四羟基葫芦-1,5-二烯-3,11,22-三酮-2-O-β-D-吡喃葡萄糖苷(61105-51-9)物化性质

计算特性

  • 精确分子量 : 678.36152715g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 8
  • 同位素质量 : 678.36152715g/mol
  • 重原子数量 : 48
  • 复杂度 : 1420
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 13
  • 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) : 0.9
  • 拓扑分子极性表面积 : 211Ų

(20S)-2,16α,20,25-四羟基葫芦-1,5-二烯-3,11,22-三酮-2-O-β-D-吡喃葡萄糖苷(61105-51-9)相关文献