134461-76-0 (4,7-二脱氢新酸浆苦素B,(1R,2S,5S,8S,9R,17R,18S,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone)

CAS号:
134461-76-0
中文名称:
4,7-二脱氢新酸浆苦素B
英文名称:
(1R,2S,5S,8S,9R,17R,18S,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone
分子式:
C28H28O9
分子量:
508.5165

4,7-二脱氢新酸浆苦素B(134461-76-0)名称与标识符

名称

英文别名:
(1R,2S,5S,8S,9R,17R,18S,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.;DA-70043;5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone;HY-N12133;CS-0892098;(1R,2S,5R,8S,9R,17R,18S,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0(1),?.0(2),(2)?.0?,(1)?.0?,(1)?.0(1)?,(2)?.0(2)(1),(2)?]nonacosa-11,13,15-triene-4,10,22,29-tetrone;5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo(16.9.2.01,5.02,24.08,17.09,14.018,27.021,26)nonacosa-11,13,15-triene-4,10,22,29-tetrone;134461-76-0;DTXSID101311863;4,7-Didehydroneophysalin B;13H-16,6a-(Epoxymethano)-15,2,16-(methanoxymetheno)-4H,6aH-naphtho[1',2':7,8]cycloocta[1,2-b]pyrano[4,3-d]pyran-4,12,19,21(12aH)-tetrone, 1,2,4a,5,6b,12b,14,15,16a,16b-decahydro-15-hydroxy-12a,16b,17-trimethyl-, (2R,4aS,6aS,6bR,12aR,12bS,15R,16R,16aS,16bS,17S)-;G89284;(1R,2S,5R,8S,9R,17R,18S,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone;

标识符

InChIKey:
KUSIVZBQAMNZCO-FAGMLHHRSA-N
Inchi:
1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3/t14-,15+,16-,18+,20+,23+,24-,25-,26+,27-,28-/m0/s1
SMILES:
O1C([C@@]23[C@]4([H])C([H])=C([H])C5=C([H])C([H])=C([H])C([C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]4(C(=O)O[C@@]5(C([H])([H])[H])[C@@]6([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(C(=O)O6)C([H])([H])O2)[C@@]3([H])[C@]154)O[H])=O)=O

4,7-二脱氢新酸浆苦素B(134461-76-0)物化性质

计算特性

  • 精确分子量 : 508.17333247g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 0
  • 同位素质量 : 508.17333247g/mol
  • 重原子数量 : 37
  • 复杂度 : 1340
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 11
  • 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) : 1.3
  • 拓扑分子极性表面积 : 125