Epirubicin
C27H29NO11
56420-45-2 Copyright (C) 2025 ACS
 39 43  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
   10.9547   11.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    8.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4018   11.9059    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
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    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
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    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  1  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
 20  2  1  6  0  0  0
 34  2  1  6  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 23  4  1  1  0  0  0
  5  7  1  0  0  0  0
 23  8  1  6  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 37 11  1  1  0  0  0
 38 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 39 15  1  6  0  0  0
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 17 20  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 22 26  1  0  0  0  0
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 28 29  1  0  0  0  0
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 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
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 38 39  1  0  0  0  0
M  END
> <cas.rn>
56420-45-2

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

> <molecular.formula>
C27H29NO11

> <smiles.canonical>
O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N)C5

> <smiles.isomeric>
OC=1C2=C([C@@H](O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C[C@@](C(CO)=O)(O)C2)C(O)=C4C1C(=O)C=5C(C4=O)=C(OC)C=CC5

> <molecular.weight>
543.52

> <boiling.point.predicted>
810.293±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.615±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.experimental>
7.7

$$$$
