(+)-Cerulenin
C12H17NO3
17397-89-6 Copyright (C) 2025 ACS
 16 16  0  0  1  0  0  0  0  0999 V2000
    5.5410    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8759    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5434    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8770    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2107    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    1.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4374    0.0000    0.0000 O   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
 14  1  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 11  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <cas.rn>
17397-89-6

> <ca.index.name>
2-Oxiranecarboxamide, 3-[(4E,7E)-1-oxo-4,7-nonadien-1-yl]-, (2R,3S)-

> <molecular.formula>
C12H17NO3

> <smiles.canonical>
O=C(N)C1OC1C(=O)CCC=CCC=CC

> <smiles.isomeric>
C(CC/C=C/C/C=C/C)(=O)[C@@H]1[C@H](C(N)=O)O1

> <molecular.weight>
223.27

> <melting.point.experimental>
93.5 °C

> <boiling.point.predicted>
456.140±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.135±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
15.190±0.40    Most Acidic Temp: 25 °C

$$$$
