19954-99-5 (兰西酸,Lansic Acid)

兰西酸(19954-99-5)名称与标识符

名称

英文别名:
Lansic Acid;(1R)-2α-[2-[(1S,2S,3S)-2-(2-Carboxyethyl)-2-methyl-6-methylene-3-(1-methylethenyl)cyclohexyl]ethyl]-1,3-dimethyl-6α-(1-methylethenyl)-3-cyclohexene-1-propionic acid;CHEBI:67482;3-[(1S,2S,6S)-2-{2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl]propanoic acid;3-[(1S,2S,6S)-2-[2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic acid;SCHEMBL9617412;DTXSID801318303;19954-99-5;3,4;21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid;CHEMBL465502;Q27135951;21,22-Bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid;3,4;3,4;21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioate;3-((1S,2S,6S)-2-(2-((1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl)ethyl)-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid;Lansate;3-((1S,2S,6S)-2-(2-((1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)ethyl)-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl)propanoic acid;

标识符

InChIKey:
SYTWWAZKYVYTTQ-SUAVODKESA-N
Inchi:
1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)/t23-,24-,25-,26-,29-,30-/m0/s1
SMILES:
OC(CC[C@@]1(C)[C@H](C(=C)C)CCC(=C)[C@@H]1CC[C@H]1C(C)=CC[C@@H](C(=C)C)[C@]1(C)CCC(=O)O)=O

兰西酸(19954-99-5)物化性质

计算特性

  • 精确分子量 : 470.33960994g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 11
  • 同位素质量 : 470.33960994g/mol
  • 重原子数量 : 34
  • 复杂度 : 865
  • 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 : 6
  • 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) : 7.3
  • 拓扑分子极性表面积 : 74.6Ų