(-)-Cephaeline
C28H38N2O4
483-17-0 Copyright (C) 2025 ACS
 35 39  0  0  1  0  0  0  0  0999 V2000
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    3.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    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
    4.0012    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6675    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0035    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    5.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 25  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  4  5  1  0  0  0  0
 23  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <cas.rn>
483-17-0

> <cas.index.name>
6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, (1R)-

> <molecular.formula>
C28H38N2O4

> <molecular.weight>
466.61

> <melting.point.experimental>
115.5 °C

> <boiling.point.predicted>
613.956±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.218±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.897±0.40    Most Acidic Temp: 25 °C

$$$$
