Aureobasidin A
C60H92N8O11
127785-64-2 Copyright (C) 2025 ACS
 82 85  0  0  1  0  0  0  0  0999 V2000
    8.3020    8.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543    6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    6.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    9.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3703    2.5065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5499    1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499   10.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8809    6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   11.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1223    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817    5.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7490    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6613    6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   11.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4334    8.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   15.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286   17.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   15.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   16.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9287    9.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1085    8.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8410    7.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5556    9.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676   12.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853   10.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174   16.4141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0474   17.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574   16.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174   19.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6119   11.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0719   14.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383   15.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8419   15.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4055   13.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7720   11.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    5.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    4.8301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2537    9.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6376    4.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.4076    5.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   11.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8548    4.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   13.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346    5.8200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9734   13.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7671    7.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408   14.5538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2142    7.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880   15.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817    9.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8676   14.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3019   10.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0474   15.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0719   11.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946   14.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3019   13.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7619   13.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    7.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    8.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    9.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    6.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   13.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   13.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0434   14.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   15.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   15.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503    3.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7266    2.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3966   16.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  2  0  0  0  0
  2 42  2  0  0  0  0
 44  3  1  6  0  0  0
  3 68  1  0  0  0  0
  4 47  1  0  0  0  0
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 18 20  1  0  0  0  0
 57 18  1  6  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 60 22  1  6  0  0  0
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 66 33  1  6  0  0  0
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 66 67  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 69 71  1  0  0  0  0
 70 72  2  0  0  0  0
 71 73  2  0  0  0  0
 72 73  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 75 77  1  0  0  0  0
 76 78  2  0  0  0  0
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 78 79  1  0  0  0  0
M  END
> <cas.rn>
127785-64-2

> <ca.index.name>
Cyclo[L-alloisoleucyl-N-methyl-L-valyl-L-leucyl-N,3-dimethyl-L-threonyl-(2R,3R)-2-hydroxy-3-methylpentanoyl-N-methyl-L-valyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-prolyl]

> <molecular.formula>
C60H92N8O11

> <smiles.canonical>
O=C1OC(C(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(=O)N2CCCC2C(=O)NC(C(=O)N(C)C(C(=O)NC(C(=O)N(C)C1C(O)(C)C)CC(C)C)C(C)C)C(C)CC)CC=3C=CC=CC3)CC=4C=CC=CC4)C(C)C)C(C)CC

> <smiles.isomeric>
O=C1N2[C@](C(=O)N[C@@]([C@@H](CC)C)(C(=O)N(C)[C@@H]([C@@H](C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@](C)(C)O)C(=O)O[C@]([C@@H](CC)C)(C(=O)N(C)[C@@H]([C@@H](C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)[C@H]1CC4=CC=CC=C4)[H])[H])(CCC2)[H]

> <molecular.weight>
1101.42

> <boiling.point.predicted>
1229.114±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.197±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.347±0.70    Most Acidic Temp: 25 °C

$$$$
