3α-Aminocholestane
C27H49N
2206-20-4 Copyright (C) 2025 ACS
 33 36  0  0  1  0  0  0  0  0999 V2000
   10.1452    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2864    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0564    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0564    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5964    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3664    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9064    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6764    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9300    5.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2400    3.6808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5006    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    3.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1600    6.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7464    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    5.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9300    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8500    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4970    6.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    6.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    2.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 21 10  1  6  0  0  0
 28 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  1  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  6  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  1  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  1  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <cas.rn>
2206-20-4

> <ca.index.name>
Cholestan-3-amine, (3α,5α)-

> <molecular.formula>
C27H49N

> <smiles.canonical>
NC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1

> <smiles.isomeric>
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@@](CC3)(C[C@H](N)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H]

> <molecular.weight>
387.69

> <melting.point.experimental>
88.4-89.2 °C

> <boiling.point.experimental>
160 °C    Press: 0.1 Torr

> <density.predicted>
0.930±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.941±0.70    Most Basic Temp: 25 °C

$$$$
