Atrasentan
C29H38N2O6
173937-91-2 Copyright (C) 2024 ACS
 37 40  0  0  1  0  0  0  0  0999 V2000
   10.2959   10.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908   12.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8276   11.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   13.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   14.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    9.2317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6696    9.5519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0022    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4396    8.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4091    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187   10.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389   11.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   10.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   12.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   12.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9711    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5976    6.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8764    9.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1292    6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0344    7.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0344    5.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4990    7.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4990    5.7194    0.0000 C   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
 19  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <cas.rn>
173937-91-2

> <cas.index.name>
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-, (2R,3R,4S)-

> <molecular.formula>
C29H38N2O6

> <molecular.weight>
510.62

> <boiling.point.predicted>
659.397±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.189±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.491±0.60    Most Acidic Temp: 25 °C

$$$$
