123012-00-0 (2(3H)-呋喃酮,二氢-5-[(11R)-11-羟基-11-[(2R,2'R,5R,5'R)-八氢-5'-[(1S)-1-羟基十一烷基][2,2'-双歧]-5-基]十一烷基]-3-(2-氧代丙基)-,(3S,5R)-,2(3H)-Furanone,dihydro-5-[(11R)-11-hydroxy-11-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]undecyl]-3-(2-oxopropyl)-,(3S,5R)-)

CAS号:
123012-00-0
中文名称:
2(3H)-呋喃酮,二氢-5-[(11R)-11-羟基-11-[(2R,2'R,5R,5'R)-八氢-5'-[(1S)-1-羟基十一烷基][2,2'-双歧]-5-基]十一烷基]-3-(2-氧代丙基)-,(3S,5R)-
英文名称:
2(3H)-Furanone,dihydro-5-[(11R)-11-hydroxy-11-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]undecyl]-3-(2-oxopropyl)-,(3S,5R)-
分子式:
C37H66O7
分子量:
622.915752887726

2(3H)-呋喃酮,二氢-5-[(11R)-11-羟基-11-[(2R,2'R,5R,5'R)-八氢-5'-[(1S)-1-羟基十一烷基][2,2'-双歧]-5-基]十一烷基]-3-(2-氧代丙基)-,(3S,5R)-(123012-00-0)名称与标识符

名称

英文别名:
2(3H)-Furanone,dihydro-5-[(11R)-11-hydroxy-11-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]undecyl]-3-(2-oxopropyl)-,(3S,5R)-;2(3H)-Furanone,dihydro-5-[(11R)-11-hydroxy-11-[(2R,2'R,5R,5'R)-octahydro-5'-[(1S)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]undecy;bullatacinone;(3S,5R)-5-[(11R)-11-hydroxy-11-{(2R,2'R,5'R)-5'-[(1S)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}undecyl]-3-(2-oxopropyl)dihydrofuran-2(3H)-one;(3S,5R)-5-[(11R)-11-hydroxy-11-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundecyl]octa;2(3H)-Furanone, dihydro-5-(11-hydroxy-11-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)undecyl)-3-(2-oxopropyl)-, (2S-(2alpha(2'R*,5'R*(R*)),5beta(S*(5R*))))-;2,4-cis-Asimicinone;Asimicinone;2,4-trans-asimicinone;123012-00-0;2(3H)-Furanone, dihydro-5-(11-hydroxy-11-(octahydro-5'-(`1-hydroxyundecyl)(2,2'-bifuran)-5-yl)undecyl)-3-(2-oxopropyl)-, (2S-(2alpha(2'R*,5'R*(R*)),5beta(S*(5R*))))-;(3S,5R)-5-[(11R)-11-hydroxy-11-[(5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one;DTXSID201317707;(3S,5R)-3-acetonyl-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]tetrahydrofuran-2-one;AC1L9BBA;CHEBI:3212;C08470;Q27105994;(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one;Bullaticinone;(5S)-5-[(11R)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one;NSC620595;

标识符

InChIKey:
KGGVWMAPBXIMEM-ZRTAFWODSA-N
Inchi:
1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1
SMILES:
O1[C@@H]([C@@H](CCCCCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O)CC[C@@H]1[C@H]1CC[C@H]([C@H](CCCCCCCCCC)O)O1

2(3H)-呋喃酮,二氢-5-[(11R)-11-羟基-11-[(2R,2'R,5R,5'R)-八氢-5'-[(1S)-1-羟基十一烷基][2,2'-双歧]-5-基]十一烷基]-3-(2-氧代丙基)-,(3S,5R)-(123012-00-0)物化性质

实验特性

  • 折射率 : 1.495
  • 沸点 : 738.3°C at 760 mmHg
  • 闪点 : 217.7°C
  • 密度 : 1.038

计算特性

  • 精确分子量 : 622.480854
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 25
  • 同位素质量 : 622.480854
  • 重原子数量 : 44
  • 复杂度 : 788
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 1
  • 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) : 9.4
  • 拓扑分子极性表面积 : 102

2(3H)-呋喃酮,二氢-5-[(11R)-11-羟基-11-[(2R,2'R,5R,5'R)-八氢-5'-[(1S)-1-羟基十一烷基][2,2'-双歧]-5-基]十一烷基]-3-(2-氧代丙基)-,(3S,5R)-(123012-00-0)相关文献