Paxilline
C27H33NO4
57186-25-1 Copyright (C) 2024 ACS
 34 39  0  0  1  0  0  0  0  0999 V2000
   10.1290    4.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    4.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    7.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    3.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8005    3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    1.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685    3.0715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021    5.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    4.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1702    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1702    4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8377    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8377    4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.3815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4967    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  1  0  0  0
 13  3  1  6  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 32  5  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 34  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <cas.rn>
57186-25-1

> <cas.index.name>
2H-1-Benzopyrano[5′,6′:6,7]indeno[1,2-b]indol-3(4bH)-one, 5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2R,4bS,6aS,12bS,12cR,14aS)-

> <molecular.formula>
C27H33NO4

> <molecular.weight>
435.56

> <boiling.point.predicted>
648.804±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.313±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.738±0.70    Most Acidic Temp: 25 °C

$$$$
