Compound 99
  CheckMol                        TMF02:r0:m0
MF=C21H28O5 MW=360.45
 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  1  1  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

Prednisolone

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Chemical Name - Prednisolone
Mol Weight - 360.448
Smiles - C[C@](C[C@@H]1O)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)(C=C1)C3=CC1=O)[C@]2(C(CO)=O)O

Property Name	Property Value
Mol Name	Prednisolone
Molweight	360.448
Monoisotopic Mass	360.193675
Clogp	1.1414
Clogs	-2.958
H Acceptors	5
H Donors	3
Total Surface Area	253.57
Relative Psa	0.25784
Polar Surface Area	94.83
Druglikeness	4.0984
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.18272
Molecular Complexity	0.98993
Fragments	1
Non H Atoms	26
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	7
Rotatable Bonds	2
Rings Closures	4
Small Rings	4
Sp3 Atoms	18
Smiles	C[C@](C[C@@H]1O)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)(C=C1)C3=CC1=O)[C@]2(C(CO)=O)O
InChIKey	InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+/m1/s1
InChI	OIGNJSKKLXVSLS-BMXPDEKXSA-N

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1 — Prednisolone | 2 — Prednisolone