GE 11
C75H97N17O19
875142-25-9 Copyright (C) 2025 ACS
111117  0  0  1  0  0  0  0  0999 V2000
    5.7534   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   11.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4207   10.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   13.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4207   13.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   13.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545    8.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0870    8.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207   15.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7545    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    9.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7555   15.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0893   16.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555   13.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0893   17.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7555   18.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4229   18.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4229   20.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7566   17.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0903   20.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7566   22.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0903   18.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4229   23.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0903   23.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   22.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555   24.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1511   18.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6158   18.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0067   17.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9359   16.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4007   16.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5451   17.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1117   14.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1854   14.2172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9672   13.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5056   12.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3299   15.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2874   11.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9703   12.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   11.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7945   14.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2904   10.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   31.0753    8.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6813   10.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1885   13.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5399    8.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8309   20.1640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5850   22.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8613   21.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0913   22.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 75  1  0  0  0  0
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105106  1  0  0  0  0
107108  1  0  0  0  0
107109  1  0  0  0  0
108110  1  0  0  0  0
109111  1  0  0  0  0
110111  1  0  0  0  0
M  END
> <cas.rn>
875142-25-9

> <ca.index.name>
L-Isoleucine, L-tyrosyl-L-histidyl-L-tryptophyl-L-tyrosylglycyl-L-tyrosyl-L-threonyl-L-prolyl-L-glutaminyl-L-asparaginyl-L-valyl-

> <molecular.formula>
C75H97N17O19

> <smiles.canonical>
O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC2=CC=C(O)C=C2)CC3=CN=CN3)CC4=CNC=5C=CC=CC54)CC6=CC=C(O)C=C6)CC7=CC=C(O)C=C7)C(O)C)CCC1)CCC(=O)N)CC(=O)N)C(C)C)C(C)CC

> <smiles.isomeric>
C([C@H](NC([C@H](CC1=CN=CN1)NC([C@H](CC2=CC=C(O)C=C2)N)=O)=O)C(N[C@@H](CC3=CC=C(O)C=C3)C(NCC(N[C@@H](CC4=CC=C(O)C=C4)C(N[C@H](C(=O)N5[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]([C@H](CC)C)C(O)=O)=O)[C@@H](C)C)=O)CC(N)=O)=O)CCC(N)=O)=O)CCC5)[C@@H](C)O)=O)=O)=O)=O)C=6C=7C(NC6)=CC=CC7

> <molecular.weight>
1540.68

> <boiling.point.predicted>
1983.863±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.379±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.387±0.10    Most Acidic Temp: 25 °C

$$$$
