L-Phenylalanyl-L-asparaginyl-L-alanyl-L-prolyl-L-phenylalanyl-L-α-aspartyl-L-...
C116H176N32O33
1081110-72-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  181 185 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 39.7805 13.9681 0.0 0
M  V30 2 N 38.4469 14.7381 0.0 0
M  V30 3 O 39.7805 12.4281 0.0 0
M  V30 4 C 37.1132 13.9681 0.0 0 CFG=2
M  V30 5 C 37.1132 12.4281 0.0 0
M  V30 6 C 35.7794 14.7381 0.0 0
M  V30 7 N 35.7794 16.2781 0.0 0
M  V30 8 O 34.4458 13.9681 0.0 0
M  V30 9 C 34.4458 17.0481 0.0 0 CFG=1
M  V30 10 C 34.4458 18.5881 0.0 0
M  V30 11 C 33.1122 16.2781 0.0 0
M  V30 12 N 35.7794 19.3581 0.0 0
M  V30 13 O 33.1122 19.3581 0.0 0
M  V30 14 C 31.7785 17.0481 0.0 0
M  V30 15 C 35.7794 20.8981 0.0 0 CFG=1
M  V30 16 O 30.4447 16.2781 0.0 0
M  V30 17 O 31.7785 18.5881 0.0 0
M  V30 18 C 34.4458 21.6681 0.0 0
M  V30 19 C 37.1132 21.6681 0.0 0
M  V30 20 N 34.4458 23.2081 0.0 0
M  V30 21 O 33.1122 20.8981 0.0 0
M  V30 22 C 38.4469 20.8981 0.0 0
M  V30 23 C 37.1132 23.2081 0.0 0
M  V30 24 C 33.1122 23.9781 0.0 0
M  V30 25 C 33.1122 25.5181 0.0 0
M  V30 26 N 31.7785 26.2881 0.0 0
M  V30 27 O 34.4458 26.2881 0.0 0
M  V30 28 C 31.7785 27.8281 0.0 0 CFG=1
M  V30 29 C 30.4447 28.5981 0.0 0
M  V30 30 C 33.1122 28.5981 0.0 0 CFG=1
M  V30 31 N 29.1111 27.8281 0.0 0
M  V30 32 O 30.4447 30.1381 0.0 0
M  V30 33 C 33.1122 30.1381 0.0 0
M  V30 34 C 34.4458 27.8281 0.0 0
M  V30 35 C 27.7774 28.5981 0.0 0 CFG=1
M  V30 36 C 34.4458 30.9081 0.0 0
M  V30 37 C 26.4438 27.8281 0.0 0
M  V30 38 C 27.7774 30.1381 0.0 0
M  V30 39 N 26.4438 26.2881 0.0 0
M  V30 40 O 25.1100 28.5981 0.0 0
M  V30 41 C 26.4438 30.9081 0.0 0
M  V30 42 C 25.1100 25.5181 0.0 0 CFG=1
M  V30 43 C 26.4438 32.4481 0.0 0
M  V30 44 C 25.1100 23.9781 0.0 0
M  V30 45 C 23.7764 26.2881 0.0 0
M  V30 46 C 27.7774 33.2181 0.0 0
M  V30 47 N 23.7764 23.2081 0.0 0
M  V30 48 O 26.4438 23.2081 0.0 0
M  V30 49 C 22.4427 25.5181 0.0 0
M  V30 50 N 27.7774 34.7581 0.0 0
M  V30 51 C 23.7764 21.6681 0.0 0 CFG=1
M  V30 52 C 22.4427 23.9781 0.0 0
M  V30 53 C 21.1091 26.2881 0.0 0
M  V30 54 C 22.4427 20.8981 0.0 0
M  V30 55 C 25.1100 20.8981 0.0 0
M  V30 56 N 21.1091 21.6681 0.0 0
M  V30 57 O 22.4427 19.3581 0.0 0
M  V30 58 O 25.1100 19.3581 0.0 0
M  V30 59 C 19.7753 20.8981 0.0 0
M  V30 60 C 18.4417 21.6681 0.0 0
M  V30 61 N 18.4417 23.2081 0.0 0
M  V30 62 O 17.1080 20.8981 0.0 0
M  V30 63 C 17.1080 23.9781 0.0 0 CFG=1
M  V30 64 C 17.1080 25.5181 0.0 0
M  V30 65 C 15.7744 23.2081 0.0 0
M  V30 66 N 15.7742 26.2881 0.0 0
M  V30 67 O 18.4417 26.2881 0.0 0
M  V30 68 C 15.7744 21.6681 0.0 0
M  V30 69 C 14.4406 23.9781 0.0 0
M  V30 70 C 15.7742 27.8281 0.0 0 CFG=1
M  V30 71 C 14.4406 28.5981 0.0 0
M  V30 72 C 17.1080 28.5981 0.0 0
M  V30 73 N 13.1069 27.8281 0.0 0
M  V30 74 O 14.4406 30.1381 0.0 0
M  V30 75 C 17.1080 30.1381 0.0 0
M  V30 76 C 11.7733 28.5981 0.0 0 CFG=2
M  V30 77 C 18.4417 30.9081 0.0 0
M  V30 78 C 11.7733 30.1381 0.0 0
M  V30 79 C 10.4395 27.8281 0.0 0
M  V30 80 N 18.4417 32.4481 0.0 0
M  V30 81 O 19.7753 30.1381 0.0 0
M  V30 82 N 10.4395 26.2881 0.0 0
M  V30 83 O 9.1059 28.5981 0.0 0
M  V30 84 C 9.1059 25.5181 0.0 0 CFG=1
M  V30 85 C 9.1059 23.9781 0.0 0
M  V30 86 C 7.7722 26.2881 0.0 0
M  V30 87 N 7.7721 23.2081 0.0 0
M  V30 88 O 10.4395 23.2081 0.0 0
M  V30 89 C 6.4384 25.5181 0.0 0
M  V30 90 C 7.7721 21.6681 0.0 0 CFG=1
M  V30 91 C 5.1048 26.2881 0.0 0
M  V30 92 C 6.4384 20.8981 0.0 0
M  V30 93 C 9.1057 20.8981 0.0 0
M  V30 94 N 5.1048 27.8281 0.0 0
M  V30 95 O 3.7712 25.5181 0.0 0
M  V30 96 N 6.4384 19.3581 0.0 0
M  V30 97 O 5.1048 21.6681 0.0 0
M  V30 98 C 9.1057 19.3581 0.0 0
M  V30 99 C 5.1046 18.5881 0.0 0 CFG=2
M  V30 100 C 10.4395 18.5881 0.0 0
M  V30 101 C 3.7710 19.3581 0.0 0
M  V30 102 C 5.1046 17.0481 0.0 0
M  V30 103 N 11.7731 19.3580 0.0 0
M  V30 104 O 10.4394 17.0481 0.0 0
M  V30 105 N 6.4384 16.2781 0.0 0
M  V30 106 O 3.7710 16.2781 0.0 0
M  V30 107 C 6.4383 14.7381 0.0 0 CFG=1
M  V30 108 C 7.7721 13.9681 0.0 0
M  V30 109 C 5.1046 13.9681 0.0 0
M  V30 110 N 7.7721 12.4281 0.0 0
M  V30 111 O 9.1057 14.7381 0.0 0
M  V30 112 O 5.1046 12.4281 0.0 0
M  V30 113 C 9.1057 11.6581 0.0 0 CFG=1
M  V30 114 C 9.1057 10.1181 0.0 0
M  V30 115 C 10.4394 12.4281 0.0 0
M  V30 116 N 7.7719 9.3481 0.0 0
M  V30 117 O 10.4394 9.3481 0.0 0
M  V30 118 C 11.7730 11.6581 0.0 0
M  V30 119 C 7.7719 7.8081 0.0 0 CFG=1
M  V30 120 C 13.1068 12.4281 0.0 0
M  V30 121 C 6.4383 7.0381 0.0 0
M  V30 122 C 9.1057 7.0381 0.0 0
M  V30 123 N 14.4404 11.6581 0.0 0
M  V30 124 O 13.1068 13.9681 0.0 0
M  V30 125 N 5.1046 7.8081 0.0 0
M  V30 126 O 6.4383 5.4981 0.0 0
M  V30 127 C 3.7710 7.0381 0.0 0 CFG=2
M  V30 128 C 3.7710 5.4981 0.0 0
M  V30 129 C 2.4372 7.8081 0.0 0
M  V30 130 C 2.4372 4.7283 0.0 0
M  V30 131 N 1.1036 7.0383 0.0 0
M  V30 132 O 2.4374 9.3481 0.0 0
M  V30 133 C 1.1036 5.4983 0.0 0
M  V30 134 C 2.4372 3.1881 0.0 0
M  V30 135 C 42.8413 12.6054 0.0 0
M  V30 136 C 44.3058 12.1295 0.0 0 CFG=2
M  V30 137 O 41.6967 11.5749 0.0 0
M  V30 138 N 44.6261 10.6231 0.0 0
M  V30 139 C 45.4503 13.1599 0.0 0
M  V30 140 C 46.0907 10.1472 0.0 0
M  V30 141 C 46.4108 8.6409 0.0 0 CFG=2
M  V30 142 O 47.2352 11.1778 0.0 0
M  V30 143 N 45.2665 7.6104 0.0 0
M  V30 144 C 47.8755 8.1651 0.0 0
M  V30 145 C 45.5866 6.1041 0.0 0
M  V30 146 C 49.0199 9.1955 0.0 0
M  V30 147 C 44.4421 5.0737 0.0 0 CFG=1
M  V30 148 O 47.0513 5.6282 0.0 0
M  V30 149 N 50.4846 8.7196 0.0 0
M  V30 150 O 48.6997 10.7018 0.0 0
M  V30 151 C 44.7624 3.5673 0.0 0
M  V30 152 N 42.9776 5.5495 0.0 0
M  V30 153 O 6.4386 33.2181 0.0 0
M  V30 154 C 41.1142 14.7381 0.0 0 CFG=2
M  V30 155 N 42.5211 14.1118 0.0 0
M  V30 156 C 41.2752 16.2696 0.0 0
M  V30 157 C 43.5515 15.2562 0.0 0
M  V30 158 C 42.7815 16.5898 0.0 0
M  V30 159 C 35.7794 11.6581 0.0 0
M  V30 160 C 34.4458 12.4281 0.0 0
M  V30 161 C 35.7794 10.1181 0.0 0
M  V30 162 C 33.1122 11.6581 0.0 0
M  V30 163 C 34.4458 9.3481 0.0 0
M  V30 164 C 33.1122 10.1181 0.0 0
M  V30 165 C 43.6179 2.5368 0.0 0
M  V30 166 C 43.9380 1.0304 0.0 0
M  V30 167 C 42.1533 3.0127 0.0 0
M  V30 168 C 42.7937 0.0000 0.0 0
M  V30 169 C 41.0088 1.9823 0.0 0
M  V30 170 C 41.3290 0.4759 0.0 0
M  V30 171 C 10.4395 30.9081 0.0 0
M  V30 172 C 9.1059 30.1381 0.0 0
M  V30 173 C 10.4395 32.4481 0.0 0
M  V30 174 C 7.7722 30.9081 0.0 0
M  V30 175 C 9.1059 33.2181 0.0 0
M  V30 176 C 7.7722 32.4480 0.0 0
M  V30 177 C 2.4374 18.5881 0.0 0
M  V30 178 C 2.2764 17.0566 0.0 0
M  V30 179 N 1.0306 19.2146 0.0 0
M  V30 180 N 0.7700 16.7364 0.0 0
M  V30 181 C 0.0000 18.0702 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 154 1 CFG=3
M  V30 4 1 2 4
M  V30 5 1 4 5 CFG=1
M  V30 6 1 4 6
M  V30 7 1 5 159
M  V30 8 1 6 7
M  V30 9 2 6 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 1 9 11 CFG=1
M  V30 13 1 10 12
M  V30 14 2 10 13
M  V30 15 1 11 14
M  V30 16 1 12 15
M  V30 17 1 14 16
M  V30 18 2 14 17
M  V30 19 1 15 18
M  V30 20 1 15 19 CFG=3
M  V30 21 1 18 20
M  V30 22 2 18 21
M  V30 23 1 19 22
M  V30 24 1 19 23
M  V30 25 1 20 24
M  V30 26 1 24 25
M  V30 27 1 25 26
M  V30 28 2 25 27
M  V30 29 1 28 26 CFG=3
M  V30 30 1 28 29
M  V30 31 1 28 30
M  V30 32 1 29 31
M  V30 33 2 29 32
M  V30 34 1 30 33
M  V30 35 1 30 34 CFG=3
M  V30 36 1 31 35
M  V30 37 1 33 36
M  V30 38 1 35 37
M  V30 39 1 35 38 CFG=3
M  V30 40 1 37 39
M  V30 41 2 37 40
M  V30 42 1 38 41
M  V30 43 1 39 42
M  V30 44 1 41 43
M  V30 45 1 42 44
M  V30 46 1 42 45 CFG=3
M  V30 47 1 43 46
M  V30 48 1 44 47
M  V30 49 2 44 48
M  V30 50 1 45 49
M  V30 51 1 46 50
M  V30 52 1 47 51
M  V30 53 1 49 52
M  V30 54 1 49 53
M  V30 55 1 51 54
M  V30 56 1 51 55 CFG=1
M  V30 57 1 54 56
M  V30 58 2 54 57
M  V30 59 1 55 58
M  V30 60 1 56 59
M  V30 61 1 59 60
M  V30 62 1 60 61
M  V30 63 2 60 62
M  V30 64 1 61 63
M  V30 65 1 63 64
M  V30 66 1 63 65 CFG=1
M  V30 67 1 64 66
M  V30 68 2 64 67
M  V30 69 1 65 68
M  V30 70 1 65 69
M  V30 71 1 66 70
M  V30 72 1 70 71
M  V30 73 1 70 72 CFG=3
M  V30 74 1 71 73
M  V30 75 2 71 74
M  V30 76 1 72 75
M  V30 77 1 73 76
M  V30 78 1 75 77
M  V30 79 1 76 78 CFG=3
M  V30 80 1 76 79
M  V30 81 1 77 80
M  V30 82 2 77 81
M  V30 83 1 78 171
M  V30 84 1 79 82
M  V30 85 2 79 83
M  V30 86 1 82 84
M  V30 87 1 84 85
M  V30 88 1 84 86 CFG=3
M  V30 89 1 85 87
M  V30 90 2 85 88
M  V30 91 1 86 89
M  V30 92 1 87 90
M  V30 93 1 89 91
M  V30 94 1 90 92
M  V30 95 1 90 93 CFG=1
M  V30 96 1 91 94
M  V30 97 2 91 95
M  V30 98 1 92 96
M  V30 99 2 92 97
M  V30 100 1 93 98
M  V30 101 1 96 99
M  V30 102 1 98 100
M  V30 103 1 99 101 CFG=3
M  V30 104 1 99 102
M  V30 105 1 100 103
M  V30 106 2 100 104
M  V30 107 1 101 177
M  V30 108 1 102 105
M  V30 109 2 102 106
M  V30 110 1 105 107
M  V30 111 1 107 108
M  V30 112 1 107 109 CFG=3
M  V30 113 1 108 110
M  V30 114 2 108 111
M  V30 115 1 109 112
M  V30 116 1 110 113
M  V30 117 1 113 114
M  V30 118 1 113 115 CFG=1
M  V30 119 1 114 116
M  V30 120 2 114 117
M  V30 121 1 115 118
M  V30 122 1 116 119
M  V30 123 1 118 120
M  V30 124 1 119 121
M  V30 125 1 119 122 CFG=1
M  V30 126 1 120 123
M  V30 127 2 120 124
M  V30 128 1 121 125
M  V30 129 2 121 126
M  V30 130 1 125 127
M  V30 131 1 127 128 CFG=1
M  V30 132 1 127 129
M  V30 133 1 128 130
M  V30 134 1 129 131
M  V30 135 2 129 132
M  V30 136 1 130 133
M  V30 137 1 130 134
M  V30 138 1 135 136
M  V30 139 2 135 137
M  V30 140 1 135 155
M  V30 141 1 136 138
M  V30 142 1 136 139 CFG=3
M  V30 143 1 138 140
M  V30 144 1 140 141
M  V30 145 2 140 142
M  V30 146 1 141 143
M  V30 147 1 141 144 CFG=3
M  V30 148 1 143 145
M  V30 149 1 144 146
M  V30 150 1 145 147
M  V30 151 2 145 148
M  V30 152 1 146 149
M  V30 153 2 146 150
M  V30 154 1 147 151
M  V30 155 1 147 152 CFG=3
M  V30 156 1 151 165
M  V30 157 1 153 176
M  V30 158 1 154 155
M  V30 159 1 154 156
M  V30 160 1 155 157
M  V30 161 1 156 158
M  V30 162 1 157 158
M  V30 163 2 159 160
M  V30 164 1 159 161
M  V30 165 1 160 162
M  V30 166 2 161 163
M  V30 167 2 162 164
M  V30 168 1 163 164
M  V30 169 2 165 166
M  V30 170 1 165 167
M  V30 171 1 166 168
M  V30 172 2 167 169
M  V30 173 2 168 170
M  V30 174 1 169 170
M  V30 175 2 171 172
M  V30 176 1 171 173
M  V30 177 1 172 174
M  V30 178 2 173 175
M  V30 179 2 174 176
M  V30 180 1 175 176
M  V30 181 2 177 178
M  V30 182 1 177 179
M  V30 183 1 178 180
M  V30 184 1 179 181
M  V30 185 2 180 181
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(22 4 9 15 28 30 35 42 51 63 70 76 84 90 99 107 113 119 127 136 141 147 154)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1081110-72-6

> <cas.index.name>
L-Leucinamide, L-phenylalanyl-L-asparaginyl-L-alanyl-L-prolyl-L-phenylalanyl-L-α-aspartyl-L-valylglycyl-L-isoleucyl-L-lysyl-L-leucyl-L-serylglycyl-L-valyl-L-glutaminyl-L-tyrosyl-L-glutaminyl-L-glutaminyl-L-histidyl-L-seryl-L-glutaminyl-L-alanyl-

> <molecular.formula>
C116H176N32O33

> <molecular.weight>
2546.84

> <boiling.point.predicted>
2616.2±65.0 °C    Press: 760 Torr

> <density.predicted>
1.319±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

$$$$
