99528-66-2 ((nidurufin)

结构式:
CAS号:
99528-66-2
英文名称:
nidurufin
分子式:
C20H16O8
分子量:
384.336246490479

nidurufin(99528-66-2)名称与标识符

名称

英文别名:
nidurufin;(1R,17S,20S)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo(15.3.1.02,15.04,13.06,11)henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione;2,6-EPOXY-2H-ANTHRA(2,3-B)OXOCIN-8,13-DIONE, 3,4,5,6-TETRAHYDRO-5,7,9,11-TETRAHYDROXY-2-METHYL-, (2S-(2ALPHA,5ALPHA,6ALPHA))-;NIDURUFIN, (+)-;UNII-HD19P3267B;AKOS040735141;HY-N10188;99528-66-2;(2S,5S,6R)-5,7,9,11-Tetrahydroxy-2-methyl-3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione;2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-5,7,9,11-tetrahydroxy-2-methyl-, (2R,5R,6S)-rel-;179MH70VI4;2,6-EPOXY-2H-ANTHRA(2,3-B)OXOCIN-8,13-DIONE, 3,4,5,6-TETRAHYDRO-5,7,9,11-TETRAHYDROXY-2-METHYL-, (2S-(2.ALPHA.,5.ALPHA.,6.ALPHA.))-;HD19P3267B;CS-0372061;Q27896918;CHEBI:207065;2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-5,7,9,11-tetrahydroxy-2-methyl-, (2alpha,5alpha,6alpha)-(+/-)-;Nidurufin, (+-)-;(2S,5S,6R)-3,4,5,6-TETRAHYDRO-5,7,9,11-TETRAHYDROXY-2-METHYL-2,6-EPOXY-2H-ANTHRA(2,3-B)OXOCIN-8,13-DIONE;UNII-179MH70VI4;(+/-)-Nidurufin;(1R,17S,20S)-3,7,9,20-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione;Nidurufin, (+/-)-;

标识符

InChIKey:
JJXUKZWOMSARJK-UUADDVKTSA-N
Inchi:
1S/C20H16O8/c1-20-3-2-10(22)19(28-20)15-12(27-20)6-9-14(18(15)26)17(25)13-8(16(9)24)4-7(21)5-11(13)23/h4-6,10,19,21-23,26H,2-3H2,1H3/t10-,19-,20+/m0/s1
SMILES:
O1[C@@H]2C3C(=C4C(C5C(=CC(=CC=5C(C4=CC=3O[C@@]1(C)CC[C@@H]2O)=O)O)O)=O)O

nidurufin(99528-66-2)物化性质

计算特性

  • 精确分子量 : 384.08451746Da
  • 氢键供体数量 : 4
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 0
  • 同位素质量 : 384.08451746Da
  • 重原子数量 : 28
  • 复杂度 : 696
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 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
  • 拓扑分子极性表面积 : 134Ų