Marvin  12090911012D          

 31 34  0  0  1  0            999 V2000
   15.6147   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3159   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3159   -7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -8.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7184   -7.2706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1622   -7.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1622   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -7.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -6.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -6.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9134   -8.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -6.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -5.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2247   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9047   -5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -4.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -5.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1754   -8.9206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 16 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  6  0  0  0
 27 30  1  0  0  0  0
  8 31  1  6  0  0  0
M  END
> <ID>
CHEBI:53776

> <NAME>
alclometasone

> <DEFINITION>
A prednisolone compound having an α-chloro substituent at the 7-position and an α-methyl substituent at the 16-position.

> <STAR>
3

> <SYNONYM>
Aclometasone; 7alpha-Chloro-16alpha-methylprednisolone

> <IUPAC_NAME>
(7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione

> <INN>
alclometasone

> <FORMULA>
C22H29ClO5

> <MASS>
408.91600

> <MONOISOTOPIC_MASS>
408.17035

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

> <INCHI>
InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1

> <INCHIKEY>
FJXOGVLKCZQRDN-PHCHRAKRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6439798

> <CAS_REGISTRY_NUMBER>
67452-97-5

> <CHEMIDPLUS>
67452-97-5

> <DRUGBANK_ACCESSION>
DB00240

> <KEGG_DRUG_ACCESSION>
D07116

> <WIKIPEDIA_ACCESSION>
Alclometasone

$$$$