Compound 116
  CheckMol                        TMF02:r0:m0
MF=C22H29FO5 MW=392.47
 28 31  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -0.4764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.5842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.9767   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -0.7742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -3.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.2626   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -0.2144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    1.2983   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    2.1083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -2.2036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -4.1213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -3.3113   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -2.3703   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.8105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933    0.3692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -3.7997   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    2.7157   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    3.1803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697    1.8224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -4.9074   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    3.4781   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    4.2404   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229    2.2989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    5.0027   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    5.0027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110    4.2523   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  2  5  1  0  2  0  0
  3  6  1  0  2  0  0
  3  7  1  0  1  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  1  0  0
  5 11  1  0  1  0  0
  5 12  1  1  1  0  0
  6 13  2  0  1  0  0
  6 14  1  0  1  0  0
  7 15  2  0  1  0  0
 10 16  1  0  1  0  0
 11 17  1  6  1  0  0
 13 18  1  0  1  0  0
 16 19  1  0  1  0  0
 16 20  1  6  0  0  0
 17 21  1  0  1  0  0
 18 22  2  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  0  0  0  0
 21 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 16  1  0  2  0  0
 12 14  1  0  1  0  0
 15 18  1  0  1  0  0
 19 21  1  0  1  0  0
M  END

2D Structure

Betamethasone

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Chemical Name - Betamethasone
Mol Weight - 392.465
Smiles - C[C@@H](C[C@@H]([C@H](CCC([C@]1(C)C=C2)=CC2=O)[C@@]11F)[C@]2(C)C[C@@H]1O)[C@@]2(C(CO)=O)O

Property Name	Property Value
Mol Name	Betamethasone
Molweight	392.465
Monoisotopic Mass	392.199903
Clogp	1.2884
Clogs	-3.25
H Acceptors	5
H Donors	3
Total Surface Area	268.83
Relative Psa	0.2432
Polar Surface Area	94.83
Druglikeness	3.1791
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46429
Molecular Flexibility	0.17388
Molecular Complexity	1.024
Fragments	1
Non H Atoms	28
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	8
Rotatable Bonds	2
Rings Closures	4
Small Rings	4
Sp3 Atoms	19
Smiles	C[C@@H](C[C@@H]([C@H](CCC([C@]1(C)C=C2)=CC2=O)[C@@]11F)[C@]2(C)C[C@@H]1O)[C@@]2(C(CO)=O)O
InChIKey	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16-,17+,19+,20+,21+,22+/m1/s1
InChI	UREBDLICKHMUKA-FUFXRNRPSA-N

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1 — Betamethasone | 2 — Betamethasone