Compound 98
  CheckMol                        TMF02:r0:m0
MF=C21H26O5 MW=358.43
 26 29  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.8262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    2.5611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    1.9474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.6823   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    3.3873   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    1.6523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    4.5085   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    4.8272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776    2.7736   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    5.9484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    4.2134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    6.2671   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    7.0696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    5.3347   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.7746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.3465   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    7.6715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    8.2499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3325    6.7864   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4505    8.3679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    9.1822   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    9.9376   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068    9.9376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    9.1940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  2  0  1  0  0
  4  6  2  0  1  0  0
  5  7  1  0  2  0  0
  5  8  1  0  1  0  0
  7  9  1  0  1  0  0
  7 10  1  1  0  0  0
  8 11  1  0  1  0  0
  9 12  1  1  1  0  0
  9 13  1  0  2  0  0
 12 14  2  0  0  0  0
 12 15  1  0  1  0  0
 13 16  1  0  1  0  0
 15 17  1  0  1  0  0
 16 18  1  1  1  0  0
 17 19  1  0  1  0  0
 17 20  1  1  0  0  0
 18 21  1  0  1  0  0
 19 22  1  6  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  1  0  0
 13 11  1  6  1  0  0
 16 17  1  0  2  0  0
 19 21  1  0  1  0  0
M  END

2D Structure

Prednisone

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Chemical Name - Prednisone
Mol Weight - 358.432
Smiles - C[C@](C1)([C@@H](CC2)[C@H](CCC([C@]3(C)C=C4)=CC4=O)[C@@H]3C1=O)[C@]2(C(CO)=O)O

Property Name	Property Value
Mol Name	Prednisone
Molweight	358.432
Monoisotopic Mass	358.178025
Clogp	1.2851
Clogs	-3.009
H Acceptors	5
H Donors	2
Total Surface Area	252.47
Relative Psa	0.25872
Polar Surface Area	91.67
Druglikeness	3.8529
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.18571
Molecular Complexity	0.98993
Fragments	1
Non H Atoms	26
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	6
Rotatable Bonds	2
Rings Closures	4
Small Rings	4
Sp3 Atoms	16
Smiles	C[C@](C1)([C@@H](CC2)[C@H](CCC([C@]3(C)C=C4)=CC4=O)[C@@H]3C1=O)[C@]2(C(CO)=O)O
InChIKey	InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18-,19+,20+,21+/m1/s1
InChI	XOFYZVNMUHMLCC-BZDUYGCESA-N

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1 — Prednisone | 2 — Prednisone