(3S)-3-Cycloheptyl-1,3-dihydro-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-2H-indo...
C23H27NO3
1247028-61-0 Copyright (C) 2024 ACS
 27 30  0  0  1  0  0  0  0  0999 V2000
    3.4190    8.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    8.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    6.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4200    5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    8.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300    7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    6.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    7.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  6 21  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
1247028-61-0

> <cas.index.name>
2H-Indol-2-one, 3-cycloheptyl-1,3-dihydro-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-, (3S)-

> <molecular.formula>
C23H27NO3

> <molecular.weight>
365.47

> <boiling.point.predicted>
545.863±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.178±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.693±0.30    Most Acidic Temp: 25 °C

$$$$
