Novobiocin
C31H36N2O11
303-81-1 Copyright (C) 2024 ACS
 44 47  0  0  1  0  0  0  0  0999 V2000
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    1.3337    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0055    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 29  1  0  0  0  0
 33  3  1  1  0  0  0
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  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 39  1  0  0  0  0
 34  8  1  6  0  0  0
  9 10  1  0  0  0  0
 36  9  1  6  0  0  0
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 10 12  2  0  0  0  0
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M  END
> <cas.rn>
303-81-1

> <cas.index.name>
Benzamide, N-[7-[[3-O-(aminocarbonyl)-6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl]oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl]-4-hydroxy-3-(3-methyl-2-buten-1-yl)-

> <molecular.formula>
C31H36N2O11

> <molecular.weight>
612.63

> <melting.point.experimental>
153-155 °C    Solvent: Water; Methanol

> <boiling.point.predicted>
876.195±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.422±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.500±1.00    Most Acidic Temp: 25 °C

$$$$
