Incyclinide
C19H17NO7
15866-90-7 Copyright (C) 2025 ACS
 29 32  0  0  1  0  0  0  0  0999 V2000
    6.6684    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
 16  3  1  1  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  1  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <cas.rn>
15866-90-7

> <ca.index.name>
2-Naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4aS,5aR,12aS)-

> <molecular.formula>
C19H17NO7

> <smiles.canonical>
O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4CC3CC2CC1O

> <smiles.isomeric>
OC1=C2[C@](C[C@@]3([C@@]1(O)C(=O)C(C(N)=O)=C(O)C3)[H])(CC=4C(C2=O)=C(O)C=CC4)[H]

> <molecular.weight>
371.34

> <melting.point.experimental>
201 °C (decomp)

> <boiling.point.predicted>
752.844±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.709±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

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

$$$$
