121596-40-5 (Puwainaphycin C(9CI),Puwainaphycin C (9CI))

CAS号:
121596-40-5
中文名称:
Puwainaphycin C(9CI)
英文名称:
Puwainaphycin C (9CI)
分子式:
C56H95ClN12O16
分子量:
1227.87731385231

Puwainaphycin C(9CI)(121596-40-5)名称与标识符

名称

英文别名:
Puwainaphycin C (9CI);1H-Pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontine,cyclic peptide deriv.;Cyclo[(E)-2,3-didehydro-2-aminobutanoyl-L-threonyl-L-threonyl-L-glutaminylglycyl-O-methyl-L-threonyl-N2-methyl-L-asparaginyl-L-prolyl-14-chloro-2-hydroxy-4-methyl-3-aminohexadecanoyl-L-valyl];

标识符

InChIKey:
LLZGZWBVBWCMRA-UHFFFAOYSA-N
Inchi:
1S/C56H95ClN12O16/c1-11-34(57)22-19-17-15-13-14-16-18-21-30(5)43-47(75)54(82)64-42(29(3)4)51(79)61-35(12-2)49(77)66-45(32(7)71)53(81)67-44(31(6)70)52(80)62-36(24-25-39(58)72)48(76)60-28-41(74)63-46(33(8)85-10)56(84)68(9)38(27-40(59)73)55(83)69-26-20-23-37(69)50(78)65-43/h12,29-34,36-38,42-47,70-71,75H,11,13-28H2,1-10H3,(H2,58,72)(H2,59,73)(H,60,76)(H,61,79)(H,62,80)(H,63,74)(H,64,82)(H,65,78)(H,66,77)(H,67,81)
SMILES:
O=C1C(N(C(C(NC(CNC(C(NC(C(NC(C(NC(C(NC(C(NC(C(C(NC(C2CCCN21)=O)C(C)CCCCCCCCCC(Cl)CC)O)=O)C(C)C)=O)=CC)=O)C(O)C)=O)C(O)C)=O)CCC(=O)N)=O)=O)C(C)OC)=O)C)CC(=O)N

Puwainaphycin C(9CI)(121596-40-5)物化性质

实验特性

  • PSA : 429.52
  • 沸点 : 1551.3±65.0 °C(Predicted)
  • 酸度系数(pKa) : 11.38±0.70(Predicted)
  • 密度 : 1.29±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 1226.66835