160498-02-2 (双穿心莲内酯 C,2(5H)-Furanone,5-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-(9CI))

CAS号:
160498-02-2
中文名称:
双穿心莲内酯 C
英文名称:
2(5H)-Furanone,5-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-(9CI)
分子式:
C40H56O8
分子量:
664.867853164673

双穿心莲内酯 C(160498-02-2)名称与标识符

名称

中文别名:
穿心莲内酯C;双穿心莲内酯 C;
英文别名:
2(5H)-Furanone,5-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-(9CI);BisandrographolideC;2(5H)-Furanone,5-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-f;2(5H)-Furanone,5-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-m;[ "" ];Bisandrographolide C;FS-9360;2(5H)-Furanone, 5-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]- (9CI);CS-0023565;Q27075301;GTPL2502;5-[2-[(1R,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[(1E)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-2(5H)-furanone;2(5H)-Furanone, 5-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]-3-[(1E)-2-[(1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-;Bisandrographolide A;bisandrographolide;AKOS032948243;160498-02-2;A930041;3-[(E)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-oxo-5H-furan-3-yl)ethyl]-5H-furan-2-one;4-[(E)-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]ethenyl]-2-[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]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one;160498-00-0;HY-N2940;Bisandrographolide A; Diastereoisomer (1);Bisandrographolide A; Diastereoisomer (2);DA-61716;3-((E)-2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethenyl)-5-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-1-(2-oxo-5H-furan-3-yl)ethyl)-5H-furan-2-one;

标识符

InChIKey:
WQHWOZANSOUSAY-LZBAHHAZSA-N
Inchi:
1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1
SMILES:
O[C@@H]1CC[C@@]2(C)[C@H](CC(C3C(=O)OCC=3)C3C=C(C(=O)O3)/C=C/[C@@H]3C(=C)CC[C@@H]4[C@](C)(CO)[C@@H](CC[C@]43C)O)C(=C)CC[C@@H]2[C@]1(C)CO

双穿心莲内酯 C(160498-02-2)物化性质

实验特性

  • LogP : 5.36790
  • PSA : 133.52
  • 沸点 : 832.6±65.0 °C at 760 mmHg
  • 蒸气压 : 0.0±0.6 mmHg at 25°C
  • 闪点 : 252.3±27.8 °C
  • 颜色与性状 : Powder
  • 密度 : 1.2±0.1 g/cm3

计算特性

  • 精确分子量 : 664.39768
  • 氢键供体数量 : 4
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 8
  • 同位素质量 : 664.398
  • 重原子数量 : 48
  • 复杂度 : 1440
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 不确定原子立构中心数量 : 2
  • 确定化学键立构中心数量 : 1
  • 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) : 7.265
  • 拓扑分子极性表面积 : 134A^2

双穿心莲内酯 C(160498-02-2)参考资料

Reaxys RN:
PubChem CID: