Lestaurtinib
C26H21N3O4
111358-88-4 Copyright (C) 2024 ACS
 34 41  0  0  1  0  0  0  0  0999 V2000
    9.1501    4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782    5.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8056    7.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    6.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712    4.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    8.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518    5.5220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6439    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    9.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850    7.9381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4811    5.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    8.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    6.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    6.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6230    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014    7.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    9.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    4.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   11.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    9.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  2  3  1  0  0  0  0
 21  2  1  6  0  0  0
 21  4  1  1  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  2  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  2  0  0  0  0
 16 19  1  0  0  0  0
 16 25  2  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 34  1  6  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 21 26  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <cas.rn>
111358-88-4

> <cas.index.name>
9,12-Epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, (9S,10S,12R)-

> <molecular.formula>
C26H21N3O4

> <molecular.weight>
439.46

> <boiling.point.predicted>
722.959±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.709±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.372±0.40    Most Acidic Temp: 25 °C

$$$$
