4-[[[(3R,5aS,6R,8aS,9R,10R,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H...
C25H33N3O5
2257492-95-6 Copyright (C) 2024 ACS
 36 41  0  0  1  0  0  0  0  0999 V2000
    6.7608    7.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    5.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7725    3.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    5.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8886    3.7542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6074    6.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3986    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8609    3.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126    3.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    6.5730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7474    7.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    6.1762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5693    2.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    5.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2040    1.5394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2121    7.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0015    4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0319    3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715    5.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    3.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2779    5.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1061    3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1061    5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399    3.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7735    3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7735    5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    2.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    7.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    4.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 17  2  1  6  0  0  0
  3  4  1  0  0  0  0
 19  3  1  6  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  6 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  6  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 20 18  1  6  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <cas.rn>
2257492-95-6

> <cas.index.name>
1H-1,2,3-Triazole, 4-[[[(3R,5aS,6R,8aS,9R,10R,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]methyl]-1-(phenylmethyl)-

> <molecular.formula>
C25H33N3O5

> <molecular.weight>
455.55

> <boiling.point.predicted>
581.8±60.0 °C    Press: 760 Torr

> <density.predicted>
1.40±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
0.39±0.10    Most Basic Temp: 25 °C

$$$$
