23843-90-5 (((2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxy-methylene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione citrate)

CAS号:
23843-90-5
英文名称:
(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxy-methylene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione citrate
分子式:
C28H29N2O15
分子量:
633.534269094467

(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxy-methylene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione citrate(23843-90-5)名称与标识符

名称

英文别名:
(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxy-methylene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione citrate;(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxy-methylene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotet;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide,2-hydroxypropane-1,2,3-tricarboxylate;4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide citrate (1:1);Achromycin V;23843-90-5;2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, citrate (1:1);

标识符

InChIKey:
AMFNLSZXTXAFSG-FMZCEJRJSA-K
Inchi:
1S/C22H24N2O8.C6H8O7/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t9-,10-,15-,21+,22-;/m0./s1
SMILES:
O[C@@]12C(=C(C(N)=O)C([C@H]([C@@H]1C[C@H]1C(=C(C3C(=CC=CC=3[C@@]1(C)O)O)O)C2=O)N(C)C)=O)O.OC(C(=O)[O-])(CC(=O)[O-])CC(=O)[O-]

(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxy-methylene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione citrate(23843-90-5)物化性质

实验特性

  • PSA : 313.75

计算特性

  • 精确分子量 : 636.18026
  • 氢键供体数量 : 7
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 4
  • 同位素质量 : 633.15679322g/mol
  • 重原子数量 : 45
  • 复杂度 : 1180
  • 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 : 2
  • 拓扑分子极性表面积 : 322Ų