
C33H47N3O9
2724937-55-5 Copyright (C) 2025 ACS
 45 48  0  0  1  0  0  0  0  0999 V2000
    3.9618   11.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   11.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204    9.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    4.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5370    6.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3070    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5370    9.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9270   10.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1570   12.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9270    5.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1570    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4670    8.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2371    9.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    8.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    9.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    7.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    9.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    6.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    9.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    5.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    4.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377    8.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    2.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9970    6.8517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5808    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2484    5.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    1.0902    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9775    2.9182    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2094    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4062    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8470    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6170    9.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6170    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1570    9.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1570    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9270    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
 28  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  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 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <cas.rn>
2724937-55-5

> <ca.index.name>
Not Yet Assigned

> <molecular.formula>
C33H47N3O9

> <smiles.canonical>
O=C(OC1CCN2CCN(CCCNC(=O)C3=CC(OC)=C(OC)C(OCCC1)=C3)CCC2)C4=CC(OC)=C(OC)C(OC)=C4

> <smiles.isomeric>
O(C)C=1C2=CC(=CC1OC)C(=O)NCCCN3CCN(CC[C@H](OC(=O)C4=CC(OC)=C(OC)C(OC)=C4)CCCO2)CCC3

> <molecular.weight>
629.74

> <boiling.point.predicted>
763.255±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.243±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.077±0.40    Most Acidic Temp: 25 °C

$$$$
