84680-56-8 ((6E)-8-{9-羟基-2'-[6-羟基-6-(羟甲基)-3,5-二甲基四氢-2H-吡喃-2-基]-2,4',8,10'-四甲基-2,7'-双(1,6-二氧杂螺[4.5]癸烷)-7-基}-2,4,6-三甲基-5-氧代-6-烯酸,(6E)-8-{9-hydroxy-2'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,4',8,10'-tetramethyl-2,7'-bi(1,6-dioxaspiro[4.5]decan)-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

CAS号:
84680-56-8
中文名称:
(6E)-8-{9-羟基-2'-[6-羟基-6-(羟甲基)-3,5-二甲基四氢-2H-吡喃-2-基]-2,4',8,10'-四甲基-2,7'-双(1,6-二氧杂螺[4.5]癸烷)-7-基}-2,4,6-三甲基-5-氧代-6-烯酸
英文名称:
(6E)-8-{9-hydroxy-2'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,4',8,10'-tetramethyl-2,7'-bi(1,6-dioxaspiro[4.5]decan)-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid
分子式:
C40H66O11
分子量:
722.945454120636

(6E)-8-{9-羟基-2'-[6-羟基-6-(羟甲基)-3,5-二甲基四氢-2H-吡喃-2-基]-2,4',8,10'-四甲基-2,7'-双(1,6-二氧杂螺[4.5]癸烷)-7-基}-2,4,6-三甲基-5-氧代-6-烯酸(84680-56-8)名称与标识符

名称

英文别名:
(6E)-8-{9-hydroxy-2'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,4',8,10'-tetramethyl-2,7'-bi(1,6-dioxaspiro[4.5]decan)-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid;(E)-8-[7-hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic aci;CP 53607;Antibiotic X 14931A;Antibiotic 53607;84680-56-8;X 14931A;Dianemycin, 19-de((tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy)-;X-14931A;(E)-8-[7-hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid;

标识符

InChIKey:
XWLYMVOZTUFPTC-RCCKNPSSSA-N
Inchi:
1S/C40H66O11/c1-21(33(43)22(2)16-25(5)36(44)45)15-23(3)34-29(9)30(42)19-38(49-34)14-13-37(10,51-38)32-12-11-26(6)40(48-32)28(8)18-31(47-40)35-24(4)17-27(7)39(46,20-41)50-35/h15,22-32,34-35,41-42,46H,11-14,16-20H2,1-10H3,(H,44,45)/b21-15+
SMILES:
CC(C(=O)O)CC(C(/C(=C/C(C1C(C)C(O)CC2(OC(C3OC4(C(C)CC(C5C(C)CC(C)C(CO)(O)O5)O4)C(C)CC3)(C)CC2)O1)C)/C)=O)C

(6E)-8-{9-羟基-2'-[6-羟基-6-(羟甲基)-3,5-二甲基四氢-2H-吡喃-2-基]-2,4',8,10'-四甲基-2,7'-双(1,6-二氧杂螺[4.5]癸烷)-7-基}-2,4,6-三甲基-5-氧代-6-烯酸(84680-56-8)物化性质

计算特性

  • 精确分子量 : 722.46051292g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 10
  • 同位素质量 : 722.46051292g/mol
  • 重原子数量 : 51
  • 复杂度 : 1300
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 17
  • 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) : 4.202
  • 拓扑分子极性表面积 : 161Ų