100349-06-2 (3-呋喃甲醛,5-[[1,2,3,4,6,11-六氢-3,5,12-三羟基-3-(羟基乙酰基)-10-甲氧基-6,11-二氧代-1-萘基]氧基]四氢-2-甲基-,[2S-[2a,3a,5b(1R*,3R*)]-(9CI),3-Furancarboxaldehyde,5-[[1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl]oxy]tetrahydro-2-methyl-,[2S-[2a,3a,5b(1R*,3R*)]]- (9CI))

CAS号:
100349-06-2
中文名称:
3-呋喃甲醛,5-[[1,2,3,4,6,11-六氢-3,5,12-三羟基-3-(羟基乙酰基)-10-甲氧基-6,11-二氧代-1-萘基]氧基]四氢-2-甲基-,[2S-[2a,3a,5b(1R*,3R*)]-(9CI)
英文名称:
3-Furancarboxaldehyde,5-[[1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl]oxy]tetrahydro-2-methyl-,[2S-[2a,3a,5b(1R*,3R*)]]- (9CI)
分子式:
C27H26O11
分子量:
526.488749027252

3-呋喃甲醛,5-[[1,2,3,4,6,11-六氢-3,5,12-三羟基-3-(羟基乙酰基)-10-甲氧基-6,11-二氧代-1-萘基]氧基]四氢-2-甲基-,[2S-[2a,3a,5b(1R*,3R*)]-(9CI)(100349-06-2)名称与标识符

名称

英文别名:
3-Furancarboxaldehyde,5-[[1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl]oxy]tetrahydro-2-methyl-,[2S-[2a,3a,5b(1R*,3R*)]]- (9CI);(2S,3S,5S)-2-methyl-5-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxolane-3-carbaldehyde;3-Furancarboxaldehyde,5-[[1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl]oxy;7-O-(2,3,5-trideoxy-3-C-formylpentafuranosyl)adriamycinone;3-Furancarboxaldehyde, 5-((1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naph;5-((1,2,3,4,6,11-Hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl)oxy)tetrahydro-2-methyl-3-furancarboxaldehyde (2S-(2alpha,3alpha,5beta(1R*,3R*)))-;7-O-(2,3,5-Trideoxy-3-C-formyl-alpha-L-threo-pentafuranosyl)doxomycinone;7-Tfpa;DTXSID40143228;3-Furancarboxaldehyde, 5-((1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl)oxy)tetrahydro-2-methyl-, (2S-(2alpha,3alpha,5beta(1R*,3R*)))-;100349-06-2;

标识符

InChIKey:
JKZAEYKWDZYMJV-BMFNZSJVSA-N
Inchi:
1S/C27H26O11/c1-11-12(9-28)6-18(37-11)38-16-8-27(35,17(30)10-29)7-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,9,11-12,16,18,29,32,34-35H,6-8,10H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1
SMILES:
O([C@H]1C[C@H](C=O)[C@H](C)O1)[C@@H]1C2C(=C3C(C4C(=CC=CC=4C(C3=C(C=2C[C@@](C(CO)=O)(C1)O)O)=O)OC)=O)O

3-呋喃甲醛,5-[[1,2,3,4,6,11-六氢-3,5,12-三羟基-3-(羟基乙酰基)-10-甲氧基-6,11-二氧代-1-萘基]氧基]四氢-2-甲基-,[2S-[2a,3a,5b(1R*,3R*)]-(9CI)(100349-06-2)物化性质

实验特性

  • PSA : 176.89

计算特性

  • 精确分子量 : 526.14748
  • 氢键供体数量 : 4
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 6
  • 同位素质量 : 526.14751164g/mol
  • 重原子数量 : 38
  • 复杂度 : 969
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 2.2
  • 拓扑分子极性表面积 : 177Ų