Voclosporin
C63H111N11O12
515814-01-4 Copyright (C) 2024 ACS
 87 87  0  0  1  0  0  0  0  0999 V2000
   20.4352   14.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7688   13.3520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.4363   13.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1035   13.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3036    6.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0271   16.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7218    5.4421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5364   16.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2495    4.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2227    5.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   16.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0908   11.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 54  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
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 35 37  1  0  0  0  0
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 84 86  1  0  0  0  0
 85 86  1  0  0  0  0
M  END
> <cas.rn>
515814-01-4

> <cas.index.name>
Cyclosporin A, 6-[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid]-

> <molecular.formula>
C63H111N11O12

> <molecular.weight>
1214.62

> <boiling.point.predicted>
1303.818±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.016±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.315±0.70    Most Acidic Temp: 25 °C

$$$$
