Daunorubicin
C27H29NO10
20830-81-3 Copyright (C) 2024 ACS
 38 42  0  0  1  0  0  0  0  0999 V2000
    4.6201    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6873    9.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    8.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547   11.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   10.8526    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
    5.3901    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1703    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9301    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    9.3359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0102    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    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
    4.6201    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3348    0.0000 C   0  0  0  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
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6673    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
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502    5.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3202    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8602    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6302    5.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 19  2  1  6  0  0  0
 33  2  1  6  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 22  4  1  1  0  0  0
 22  7  1  6  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
 36 10  1  1  0  0  0
 37 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 38 14  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <cas.rn>
20830-81-3

> <cas.index.name>
5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)-

> <molecular.formula>
C27H29NO10

> <molecular.weight>
527.52

> <melting.point.experimental>
208-209 °C

> <boiling.point.predicted>
769.977±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.554±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.385±0.60    Most Acidic Temp: 25 °C

$$$$
