160242-09-1 (14-脱氧-11-羟基穿心莲内酯,2(5H)-Furanone,3-[(2R)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-2-hydroxyethyl]-)

CAS号:
160242-09-1
中文名称:
14-脱氧-11-羟基穿心莲内酯
英文名称:
2(5H)-Furanone,3-[(2R)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-2-hydroxyethyl]-
分子式:
C20H30O5
分子量:
350.449206829071

14-脱氧-11-羟基穿心莲内酯(160242-09-1)名称与标识符

名称

中文别名:
14-去氧基-11-羟基穿心莲内酯;14-脱氧-11-羟基穿心莲内酯;14-DEOXY-11-HYDROXYANDROGRAPHOLI;
英文别名:
2(5H)-Furanone, 3-[(2R)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl )-5,8a-dimethyl-2-methylene-1-naphthalenyl]-2-hydroxyethyl]-;14-Deoxy-11-hydroxyandrographoli;14-Deoxy-11-hydroxyandrographolide;2(5H)-Furanone,3-[(2R)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-2-hydroxyethyl]-;2-Methyl-2-propanyl [(2S,3R)-3-hydroxy-4-(isobutylamino)-1-phenyl -2-butanyl]carbamate;2(5H)-Furanone,3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-2-hydroxyethyl]-, [1R-[1(R*),4a,5,6,8a]]-;2(5H)-Furanone, 3-[(2R)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-2-hydroxyethyl]-;CS-0017036;FS-9362;4-[(2R)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxyethyl]-2H-furan-5-one;HY-N1491;160242-09-1;AKOS040762770;DA-69477;

标识符

InChIKey:
BNLCOXWUZAOLDT-JLEOBMEESA-N
Inchi:
1S/C20H30O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16-,17+,19-,20+/m1/s1
SMILES:
O[C@@H]1CC[C@@]2(C)[C@H]([C@@H](CC3C(=O)OCC=3)O)C(=C)CC[C@@H]2[C@]1(C)CO

14-脱氧-11-羟基穿心莲内酯(160242-09-1)物化性质

实验特性

  • PSA : 86.99
  • 沸点 : 484.7±45.0 °C at 760 mmHg
  • 蒸气压 : 0.0±1.3 mmHg at 25°C
  • 闪点 : 246.9±28.7 °C
  • 颜色与性状 : Powder
  • 密度 : 1.0±0.1 g/cm3

计算特性

  • 精确分子量 : 350.2094
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 4
  • 同位素质量 : 350.20932405g/mol
  • 重原子数量 : 25
  • 复杂度 : 597
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 2.3
  • 拓扑分子极性表面积 : 87Ų

14-脱氧-11-羟基穿心莲内酯(160242-09-1)参考资料

Reaxys RN:
PubChem CID: