Atpenin A 5
C15H21Cl2NO5
119509-24-9 Copyright (C) 2025 ACS
 23 23  0  0  1  0  0  0  0  0999 V2000
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <cas.rn>
119509-24-9

> <ca.index.name>
2(1H)-Pyridinone, 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-

> <molecular.formula>
C15H21Cl2NO5

> <smiles.canonical>
O=C1NC(OC)=C(OC)C(O)=C1C(=O)C(C)CC(C)C(Cl)CCl

> <smiles.isomeric>
C([C@H](C[C@@H]([C@H](CCl)Cl)C)C)(=O)C1=C(O)C(OC)=C(OC)NC1=O

> <molecular.weight>
366.24

> <melting.point.experimental>
83-85 °C

> <boiling.point.predicted>
538.268±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.311±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.933±0.58    Most Acidic Temp: 25 °C

$$$$
