Mrv1572003291621572D          

 39 42  0  0  0  0            999 V2000
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   -3.1828   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7803   -1.7737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4816   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -2.5987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3366   -1.7737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0791   -1.3612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3646   -1.3612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3646   -0.5362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3366   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.5362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1071   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -0.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1071   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8841   -2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -0.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -2.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3926    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -3.0112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    3.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    2.1862    0.0000 C   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
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  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
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  5 10  1  0  0  0  0
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  9 20  1  1  0  0  0
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 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
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 17 26  1  0  0  0  0
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 26 28  2  0  0  0  0
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  8 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
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 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018377

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1

> <INCHI_KEY>
DJHCCTTVDRAMEH-DUUJBDRPSA-N

> <FORMULA>
C28H37ClO7

> <MOLECULAR_WEIGHT>
521.05

> <EXACT_MASS>
520.2227812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.927489021148816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.9671123243333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.641945041909505

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.795353001249754

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8524926219600024

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
135.16519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclovate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alclometasone dipropionate

> <CAS>
66734-13-2

> <SYNONYMS>
Alclometasone; alclometasone

$$$$