
 BECLOMETHASONE DIPROPIONATE

 73 76  0  0  0  0  0  0  0  0999 V2000
    6.2568   -0.8316    3.8452 C   0  0  0  0  0
    6.2137    0.6801    3.7714 C   0  0  0  0  0
    7.0327    1.1833    2.6144 C   0  0  0  0  0
    8.2234    1.4542    2.6793 O   0  0  0  0  0
    6.2801    1.2539    1.4839 O   0  0  0  0  0
    6.9040    1.9268    0.3870 C   0  0  0  0  0
    6.6961    3.4203    0.5203 C   0  0  0  0  0
    5.5274    3.8367    0.6126 O   0  0  0  0  0
    7.8782    4.4328    0.4623 C   0  0  0  0  0
    9.3184    4.1534    0.9906 C   0  0  0  0  0
   10.0701    5.4042    0.4985 C   0  0  0  0  0
    9.4195    5.8487   -0.8448 C   0  0  0  0  0
    8.0927    5.0183   -0.9901 C   0  0  0  0  0
    6.8776    5.8242   -1.5595 C   0  0  0  0  0
    6.8997    7.3577   -1.4860 C   0  0  0  0  0
    8.2726    7.9835   -1.8726 C   0  0  0  0  0
    9.2937    7.3987   -0.8438 C   0  0  0  0  0
   10.6734    8.0732   -0.9793 C   0  0  0  0  0
   10.6125    9.5789   -0.7102 C   0  0  0  0  0
    9.1998   10.1120   -0.7167 C   0  0  0  0  0
    8.7797   10.9283    0.2663 C   0  0  0  0  0
    7.3979   11.4469    0.3156 C   0  0  0  0  0
    7.0284   12.1885    1.2175 O   0  0  0  0  0
    6.4897   11.0543   -0.7780 C   0  0  0  0  0
    6.9000   10.2354   -1.7569 C   0  0  0  0  0
    8.2952    9.6149   -1.8579 C   0  0  0  0  0
    8.8706   10.2543   -3.1540 C   0  0  0  0  0
    8.6983    7.3576   -3.5429 Cl  0  0  0  0  0
    6.4894    7.7707   -0.1821 O   0  0  0  0  0
    8.3019    3.8663   -2.0150 C   0  0  0  0  0
   10.1749    2.9466    0.6041 C   0  0  0  0  0
    7.3891    5.5930    1.2468 O   0  0  0  0  0
    7.0358    5.4232    2.5508 C   0  0  0  0  0
    7.0850    4.3664    3.1646 O   0  0  0  0  0
    6.5435    6.7193    3.1359 C   0  0  0  0  0
    5.0320    6.7934    3.0692 C   0  0  0  0  0
    5.6806   -1.1886    4.7043 H   0  0  0  0  0
    7.2861   -1.1906    3.9490 H   0  0  0  0  0
    5.8376   -1.2816    2.9393 H   0  0  0  0  0
    6.6142    1.1244    4.6894 H   0  0  0  0  0
    5.1838    1.0409    3.6741 H   0  0  0  0  0
    6.3804    1.6133   -0.5237 H   0  0  0  0  0
    7.9328    1.6225    0.2448 H   0  0  0  0  0
    9.3215    4.1680    2.0866 H   0  0  0  0  0
    9.9797    6.1838    1.2658 H   0  0  0  0  0
   11.1459    5.2352    0.3708 H   0  0  0  0  0
   10.1047    5.5630   -1.6543 H   0  0  0  0  0
    5.9474    5.4637   -1.1103 H   0  0  0  0  0
    6.7608    5.5783   -2.6245 H   0  0  0  0  0
    6.1267    7.7151   -2.1771 H   0  0  0  0  0
    8.9226    7.6711    0.1556 H   0  0  0  0  0
   11.0864    7.8968   -1.9797 H   0  0  0  0  0
   11.3946    7.6304   -0.2821 H   0  0  0  0  0
   11.0905    9.7797    0.2573 H   0  0  0  0  0
   11.2165   10.1090   -1.4562 H   0  0  0  0  0
    9.4235   11.2539    1.0754 H   0  0  0  0  0
    5.4884   11.4654   -0.7418 H   0  0  0  0  0
    6.1912    9.9947   -2.5464 H   0  0  0  0  0
    9.8762    9.8913   -3.3927 H   0  0  0  0  0
    8.9466   11.3466   -3.0604 H   0  0  0  0  0
    8.2286   10.0642   -4.0233 H   0  0  0  0  0
    5.6912    7.2643    0.0533 H   0  0  0  0  0
    7.3671    3.3220   -2.1922 H   0  0  0  0  0
    9.0386    3.1275   -1.7159 H   0  0  0  0  0
    8.6309    4.2615   -2.9834 H   0  0  0  0  0
   10.5083    2.9568   -0.4346 H   0  0  0  0  0
    9.7221    1.9861    0.8257 H   0  0  0  0  0
   11.0984    2.9684    1.1989 H   0  0  0  0  0
    7.0007    7.5612    2.6046 H   0  0  0  0  0
    6.8915    6.7800    4.1727 H   0  0  0  0  0
    4.6756    6.7094    2.0377 H   0  0  0  0  0
    4.6774    7.7439    3.4791 H   0  0  0  0  0
    4.5745    5.9802    3.6424 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 50  1  0  0  0
 16 26  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
M  END

>  <Chemical Name>
BECLOMETHASONE DIPROPIONATE

>  <PubChem CID>
21700

>  <Formula>
C28H37ClO7

>  <Molecular Weight>
521.047000

>  <IUPAC Name>
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC

>  <Isomeric SMILES>
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC

>  <InChI Std. ID>
InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

>  <InChI Key>
KUVIULQEHSCUHY-XYWKZLDCSA-N

