7-Aminoactinomycin D
C62H87N13O16
7240-37-1 Copyright (C) 2025 ACS
 93 99  0  0  1  0  0  0  0  0999 V2000
    7.7046   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   10.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046   17.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   13.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   16.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3885   11.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717   10.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8544   11.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   17.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7066   16.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0384    7.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5735   13.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    3.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4559    6.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9218    6.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3391    5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7584   14.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9082    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8267   15.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9434   16.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3609   15.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4083   10.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2442   13.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2433    8.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787    9.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719   13.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719   16.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3730   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3730   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0372    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    8.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0372    6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    6.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0383    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3699    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9052    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8059   10.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6892    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4568   11.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2234    9.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9908   12.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1067    8.1782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6418   13.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6409    8.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1759   13.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5242    7.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0591   12.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0582    7.1852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1777    5.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5933   12.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6600    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    8.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4978    4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4766   11.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8258    9.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.7785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5980    7.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 43  1  0  0  0  0
 54  2  1  1  0  0  0
  4 45  1  0  0  0  0
  5 47  1  0  0  0  0
  6 49  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 50  1  0  0  0  0
 73  8  1  1  0  0  0
 10 51  1  0  0  0  0
 11 53  1  0  0  0  0
 12 55  2  0  0  0  0
 56 13  1  1  0  0  0
 14 74  2  0  0  0  0
 75 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 59 16  1  1  0  0  0
 19 60  2  0  0  0  0
 20 61  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 62 21  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 78 24  1  1  0  0  0
 27 79  2  0  0  0  0
 28 64  1  0  0  0  0
 29 80  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 81 30  1  6  0  0  0
 33 67  2  0  0  0  0
 34 83  1  0  0  0  0
 35 69  2  0  0  0  0
 36 86  2  0  0  0  0
 37 72  1  0  0  0  0
 38 88  2  0  0  0  0
 39 91  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 48  1  0  0  0  0
 46 50  2  0  0  0  0
 47 49  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 64 67  1  0  0  0  0
 65 68  1  0  0  0  0
 65 69  1  0  0  0  0
 65 92  1  1  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 68 70  1  0  0  0  0
 69 72  1  0  0  0  0
 71 72  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 74 76  1  0  0  0  0
 75 77  1  0  0  0  0
 76 78  1  0  0  0  0
 77 79  1  0  0  0  0
 78 80  1  0  0  0  0
 79 81  1  0  0  0  0
 80 82  1  0  0  0  0
 81 83  1  0  0  0  0
 82 84  1  0  0  0  0
 82 85  1  0  0  0  0
 83 86  1  0  0  0  0
 84 87  1  0  0  0  0
 84 88  1  0  0  0  0
 84 93  1  1  0  0  0
 85 89  1  0  0  0  0
 86 90  1  0  0  0  0
 87 89  1  0  0  0  0
 88 91  1  0  0  0  0
 90 91  1  0  0  0  0
M  END
> <cas.rn>
7240-37-1

> <ca.index.name>
Actinomycin D, 7-amino-

> <molecular.formula>
C62H87N13O16

> <smiles.canonical>
O=C(NC1C(=O)NC(C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(=O)OC1C)C(C)C)C(C)C)C3=CC(N)=C(C=4OC=5C(=NC43)C(C(=O)NC6C(=O)NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)=C(N)C(=O)C5C)C

> <smiles.isomeric>
C(N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N2[C@@](CCC2)(C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)C)C(=O)O[C@@H]1C)[H])(=O)C=3C=4C(OC=5C(N4)=C(C(N[C@@H]6C(=O)N[C@H](C(C)C)C(=O)N7[C@@](CCC7)(C(=O)N(C)CC(=O)N(C)[C@@H]([C@H](C)C)C(=O)O[C@@H]6C)[H])=O)C=C(N)C5C)=C(C)C(=O)C3N

> <molecular.weight>
1270.43

> <boiling.point.predicted>
1400.814±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.448±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.903±0.70    Most Acidic Temp: 25 °C

$$$$
