108027-45-8 (环孢素 U,Cyclosporin U (9CI))

CAS号:
108027-45-8
中文名称:
环孢素 U
英文名称:
Cyclosporin U (9CI)
分子式:
C61H109N11O12
分子量:
1188.58466

环孢素 U(108027-45-8)名称与标识符

名称

中文别名:
环孢菌素分离度用混合物;环孢素分离度用混合物;苯唑西林钠单水合物;
英文别名:
Cyclosporin U (9CI);1,4,7,10,13,16,19,22,25,28,31-Undecaazacyclotritriacontane,cyclic peptide deriv.;Cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-L-leucyl];CyclosporinA, 11-L-leucine-;Cyclosporine Resolution Mixture;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-en-1-yl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,25,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone;Cyclosporin A, 11-L-leucine-;UNII-SMP0V32C6L;HY-N12396;108027-45-8;SMP0V32C6L;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;CS-0903433;Cyclosporin U;Q27289285;Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-L-leucyl);

标识符

InChIKey:
FWMBRFVXLUJFCT-WKHWYDSQSA-N
Inchi:
InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-56(79)64-42(25-2)58(81)67(18)32-47(73)68(19)44(29-34(5)6)54(77)66-48(37(11)12)55(78)65-43(28-33(3)4)53(76)62-40(16)52(75)63-41(17)57(80)69(20)45(30-35(7)8)59(82)70(21)46(31-36(9)10)60(83)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,77)/b26-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
SMILES:
[C@]1([H])(C(=O)N([H])[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](C)C(=O)N([H])[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)[C@H](O)[C@H](C)C/C=C/C

环孢素 U(108027-45-8)物化性质

计算特性

  • 精确分子量 : 1187.826
  • 氢键供体数量 : 6
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 15
  • 同位素质量 : 1187.826
  • 重原子数量 : 84
  • 复杂度 : 2290
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 不确定原子立构中心数量 : 0
  • 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) : 7.3
  • 拓扑分子极性表面积 : 288A^2