Isosilybin A
C25H22O10
142796-21-2 Copyright (C) 2024 ACS
 35 39  0  0  1  0  0  0  0  0999 V2000
   12.3200    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5500    2.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 11  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  5 25  1  0  0  0  0
 28  6  1  6  0  0  0
  7 30  2  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 26 19  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <cas.rn>
142796-21-2

> <cas.index.name>
4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-

> <molecular.formula>
C25H22O10

> <molecular.weight>
482.44

> <melting.point.experimental>
159-165 °C

> <boiling.point.predicted>
793.027±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.527±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.393±0.60    Most Acidic Temp: 25 °C

$$$$
