Exatecan
C24H22FN3O4
171335-80-1 Copyright (C) 2024 ACS
 32 37  0  0  1  0  0  0  0  0999 V2000
    4.6200    8.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2271    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9877    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    6.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8500    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2501    5.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3350    3.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6569    6.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9029    5.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
 26  3  1  6  0  0  0
 26  5  1  1  0  0  0
  6 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
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 19 24  1  0  0  0  0
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 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
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 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
171335-80-1

> <cas.index.name>
10H,13H-Benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)-

> <molecular.formula>
C24H22FN3O4

> <molecular.weight>
435.45

> <boiling.point.predicted>
818.394±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.538±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.186±0.40    Most Acidic Temp: 25 °C

$$$$
