Auristatin E
C40H69N5O7
160800-57-7 Copyright (C) 2025 ACS
 53 54  0  0  1  0  0  0  0  0999 V2000
   16.6410    5.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4110    4.0009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1010    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9510    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6410    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3310    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7210    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7210    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2610    2.6673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0310    1.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0310    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    7.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    4.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    6.5247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6695    7.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0031    4.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    8.8347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6695    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    7.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0020    8.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   11.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    7.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    4.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    6.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    9.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    9.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110    6.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0042    7.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4416    7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1651    8.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6715    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3410    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8810    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6510    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6568    5.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  6  0  0  0
 10 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  6  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  1  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 53  1  6  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <cas.rn>
160800-57-7

> <cas.index.name>
L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-

> <molecular.formula>
C40H69N5O7

> <molecular.weight>
732.01

> <melting.point.experimental>
92-94 °C

> <boiling.point.predicted>
871.042±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.085±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.experimental>
7.3

$$$$
