30248-06-7 (Picras-2-烯-1,16-二酮,11,13,14-三羟基-2,12-二甲氧基-(11a,12b)-(9CI),Picras-2-ene-1,16-dione,11,13,14-trihydroxy-2,12-dimethoxy-, (11a,12b)- (9CI))

CAS号:
30248-06-7
中文名称:
Picras-2-烯-1,16-二酮,11,13,14-三羟基-2,12-二甲氧基-(11a,12b)-(9CI)
英文名称:
Picras-2-ene-1,16-dione,11,13,14-trihydroxy-2,12-dimethoxy-, (11a,12b)- (9CI)
分子式:
C22H32O8
分子量:
424.484687805176

Picras-2-烯-1,16-二酮,11,13,14-三羟基-2,12-二甲氧基-(11a,12b)-(9CI)(30248-06-7)名称与标识符

名称

英文别名:
Picras-2-ene-1,16-dione,11,13,14-trihydroxy-2,12-dimethoxy-, (11a,12b)- (9CI);NIGAKILACTONE H;30248-06-7;DTXSID20952618;NSC306398;Picras-2-ene-1,16-dione, 11,13,14-trihydroxy-2,12-dimethoxy-, (11.alpha.,12.beta.)-;WTMHOKZZJFYIGE-UHFFFAOYSA-N;NSC-306398;11,13,14-Trihydroxy-2,12-dimethoxypicras-2-ene-1,16-dione #;Picras-2-ene-1, 11,13,14-trihydroxy-2,12-dimethoxy-, (11.alpha.,12.beta.)-;11,13,14-Trihydroxy-2,12-dimethoxypicras-2-ene-1,16-dione;Phenanthro[10,11(1H,4H)-dione, 2,3,3a,6a.beta.,7,7a.alpha.,8,11a,11b.alpha.,11c-decahydro-1.alpha.,3.beta.,3a.beta.-trihydroxy-2.beta.,10-dimethoxy-3,8.alpha.,11a.beta.,11c.beta.-tetramethyl-;Phenanthro(10,1-bc)pyran-5,11(1H,4H)-dione, 2,3,3a,6a.beta.,7,7a.alpha.,8,11a,11b.alpha.,11c-decahydro-1.alpha.,3.beta.,3a.beta.-trihydroxy-2.beta.,10-dimethoxy-3,8.alpha.,11a.beta.,11cb.eta.-tetramethyl-;Phenanthro[10,1-bc]pyran-5,11(1H,4H)-dione, 2,3,3a,6a.beta.,7,7a.alpha.,8,11a,11b.alpha.,11c-decahydro-1.alpha.,3.beta.,3a.beta.-trihydroxy-2.beta.,10-dimethoxy-3,8.alpha.,11a.beta.,11c.beta.-tetramethyl-;C17032;CHEBI:80874;trihydroxy-dimethoxy-tetramethyl-[?]dione;(1S,2S,6S,7S,9R,13S,14R,15R,16S,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione;Nigakilactone-H;Q27151373;

标识符

InChIKey:
WTMHOKZZJFYIGE-UHFFFAOYSA-N
Inchi:
1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3
SMILES:
O1C(CC2(C(C)(C(C(C3C4(C(C(=CC(C)C4CC1C32C)OC)=O)C)O)OC)O)O)=O

Picras-2-烯-1,16-二酮,11,13,14-三羟基-2,12-二甲氧基-(11a,12b)-(9CI)(30248-06-7)物化性质

计算特性

  • 精确分子量 : 424.20971797g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 2
  • 同位素质量 : 424.20971797g/mol
  • 重原子数量 : 30
  • 复杂度 : 824
  • 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 : 10
  • 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) : 0.2
  • 拓扑分子极性表面积 : 123Ų