220680-62-6 ((Talaporfin sodium)

CAS号:
220680-62-6
英文名称:
Talaporfin sodium
分子式:
C38H37N5Na4O9
分子量:
799.687573194504

Talaporfin sodium(220680-62-6)名称与标识符

名称

英文别名:
Talaporfin sodium;Laserphyrin;Mono-L-aspartyl chlorin e6;NPe6;L63605PZ70;Aptocine;Taporfin sodium;Laserphyrin (TN);LS 11 (photosensitizer);Talaporfin sodium [USAN];Talaporfin tetrasodium salt;LS11;Talaporfin sodium (JAN/USAN);LS 11;ME 2906;D01985;Q27282754;HYCANTHONE SULFOXIDE;L-Aspartic acid, N-(((7S,8S)-3-carboxy-7-(2-carboxyethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphin-5-yl)acetyl)-, tetrasodium salt;Tetrasodium (2S)-2-((((7S,8S)-3-carboxylato-7-(2-carboxylatoethyl)-13-ethenyl-18-ethyl-2,8,12,17-tetramethyl-7,8-dihydroporphyrin-5-yl)acetyl)amino)butanedioate;

标识符

InChIKey:
JLWROAPZCOJYGT-YJFNSWLASA-J
Inchi:
1S/C38H41N5O9.4Na/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24;;;;/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-;;;;/t18-,22-,30-;;;;/m0..../s1
SMILES:
[Na+].[Na+].[Na+].[Na+].[O-]C(CC[C@@H]1C2C(=C3C(C(=O)[O-])=C(C)C(C=C4C(CC)=C(C)C(=CC5=C(C=C)C(C)=C(C=C([C@H]1C)N=2)N5)N4)=N3)CC(N[C@H](C(=O)[O-])CC(=O)[O-])=O)=O |t:6,15,22,31|

Talaporfin sodium(220680-62-6)物化性质

计算特性

  • 氢键供体数量 : 3
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 8
  • 重原子数量 : 56
  • 复杂度 : 1340
  • 拓扑分子极性表面积 : 247

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